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CHEMBRIDGE-ZINC02745355

 MMsINC code: MMs00714814
Type: Neutral
Formula: C20H19N3O2
SMILES:   O=C(c1ccccc1C(=O)NCCCn1ccnc1)c1ccccc1
InChI:   InChI=1/C20H19N3O2/c24-19(16-7-2-1-3-8-16)17-9-4-5-10-18(17)20(25)22-11-6-13-23-14-12-21-15-23/h1-5,7-10,12,14-15H,6,11,13H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -4.09816  SlogP: 3.2006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759118  Sterimol/B1: 2.45114  Sterimol/B2: 3.19907  Sterimol/B3: 5.22418
  Sterimol/B4: 9.47852  Sterimol/L: 16.1397 
 
 Surface and Volume Properties
  Accessible surface: 612.51  Positive charged surface: 394.671  Negative charged surface: 217.84  Volume: 330.75
  Hydrophobic surface: 522.453  Hydrophilic surface: 90.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.