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


CHEMDIV-ZINC06794769

 MMsINC code: MMs01024896
Type: Neutral
Formula: C22H31N5O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NCCCN(CC)CC)C(=C1)C
InChI:   InChI=1/C22H31N5O2/c1-5-18(22(29)23-13-10-14-25(6-2)7-3)27-19-12-9-8-11-17(19)21-24-20(28)15-16(4)26(21)27/h8-9,11-12,15,18H,5-7,10,13-14H2,1-4H3,(H,23,29)/t18-/m1/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)=134.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -4.04153  SlogP: 2.5409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108988  Sterimol/B1: 2.3193  Sterimol/B2: 5.60937  Sterimol/B3: 6.11186
  Sterimol/B4: 7.00638  Sterimol/L: 17.9988 
 
 Surface and Volume Properties
  Accessible surface: 701.776  Positive charged surface: 458.744  Negative charged surface: 243.031  Volume: 402.25
  Hydrophobic surface: 532.592  Hydrophilic surface: 169.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01024897
CHEMDIV-ZINC06794769