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


COMGENEX-ZINC04754229

 MMsINC code: MMs01158002
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C1NC(=Nc2c1cccc2)C(NCCCC)CC
InChI:   InChI=1/C15H21N3O/c1-3-5-10-16-12(4-2)14-17-13-9-7-6-8-11(13)15(19)18-14/h6-9,12,16H,3-5,10H2,1-2H3,(H,17,18,19)/t12-/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)=34.3856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -3.53157  SlogP: 2.6283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103315  Sterimol/B1: 2.271  Sterimol/B2: 3.49918  Sterimol/B3: 4.42452
  Sterimol/B4: 8.52979  Sterimol/L: 15.0005 
 
 Surface and Volume Properties
  Accessible surface: 534.072  Positive charged surface: 361.445  Negative charged surface: 172.627  Volume: 269.625
  Hydrophobic surface: 420.108  Hydrophilic surface: 113.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01158003
COMGENEX-ZINC04754229