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


SPECS-ZINC04651128

 MMsINC code: MMs03941080
Type: Neutral
Formula: C27H35N3O2
SMILES:   O(CCCC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C27H35N3O2/c1-4-7-18-32-22-13-10-12-21(19-22)26-20-24(23-14-8-9-15-25(23)29-26)27(31)28-16-11-17-30(5-2)6-3/h8-10,12-15,19-20H,4-7,11,16-18H2,1-3H3,(H,28,31)

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)=96.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -6.36339  SlogP: 5.5424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164361  Sterimol/B1: 3.49644  Sterimol/B2: 3.7933  Sterimol/B3: 3.80972
  Sterimol/B4: 11.1402  Sterimol/L: 23.4183 
 
 Surface and Volume Properties
  Accessible surface: 830.756  Positive charged surface: 564.185  Negative charged surface: 254.919  Volume: 457.25
  Hydrophobic surface: 702.94  Hydrophilic surface: 127.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03941081
SPECS-ZINC04651128