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ENAMINE-ZINC03442291

 MMsINC code: MMs01444921
Type: Neutral
Formula: C25H21N5O
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)c1cn(nc1-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C25H21N5O/c31-25(27-14-12-18-16-28-23-11-5-4-10-21(18)23)22-17-30(20-8-2-1-3-9-20)29-24(22)19-7-6-13-26-15-19/h1-11,13,15-17,28H,12,14H2,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.477 g/mol  logS: -4.94123  SlogP: 4.38807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05888  Sterimol/B1: 2.81191  Sterimol/B2: 4.5109  Sterimol/B3: 4.87691
  Sterimol/B4: 11.8597  Sterimol/L: 19.406 
 
 Surface and Volume Properties
  Accessible surface: 719.893  Positive charged surface: 419.169  Negative charged surface: 296.317  Volume: 396.75
  Hydrophobic surface: 596.746  Hydrophilic surface: 123.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.