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ENAMINE-ZINC06648331

 MMsINC code: MMs01689967
Type: Neutral
Formula: C23H22N6O
SMILES:   O=C(NCCCn1ccnc1)\C=C\c1cn(nc1-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C23H22N6O/c30-22(26-12-5-14-28-15-13-25-18-28)10-9-20-17-29(21-7-2-1-3-8-21)27-23(20)19-6-4-11-24-16-19/h1-4,6-11,13,15-18H,5,12,14H2,(H,26,30)/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.47 g/mol  logS: -3.82212  SlogP: 3.6169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178577  Sterimol/B1: 2.45188  Sterimol/B2: 3.59516  Sterimol/B3: 3.62394
  Sterimol/B4: 12.6225  Sterimol/L: 20.0824 
 
 Surface and Volume Properties
  Accessible surface: 730.829  Positive charged surface: 465.799  Negative charged surface: 265.031  Volume: 395.5
  Hydrophobic surface: 599.033  Hydrophilic surface: 131.796
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.