logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBLOCK-ZINC04623435

 MMsINC code: MMs00563727
Type: Neutral
Formula: C27H32N4O
SMILES:   O=C(N1C2CCCc3c2n(CC1)c1c3cc(cc1)C)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C27H32N4O/c1-20-10-11-24-23(18-20)22-8-5-9-25-27(22)31(24)17-16-30(25)26(32)19-28-12-14-29(15-13-28)21-6-3-2-4-7-21/h2-4,6-7,10-11,18,25H,5,8-9,12-17,19H2,1H3/t25-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=199.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.58 g/mol  logS: -4.7405  SlogP: 4.35339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052021  Sterimol/B1: 2.74861  Sterimol/B2: 4.2184  Sterimol/B3: 5.85266
  Sterimol/B4: 5.93785  Sterimol/L: 22.3623 
 
 Surface and Volume Properties
  Accessible surface: 722.732  Positive charged surface: 523.253  Negative charged surface: 193.572  Volume: 434.25
  Hydrophobic surface: 691.651  Hydrophilic surface: 31.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00563728
CHEMBLOCK-ZINC04623435