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COMGENEX-ZINC06663508

 MMsINC code: MMs01176647
Type: Neutral
Formula: C25H25N5O
SMILES:   O=C(N(Cc1[nH]ccn1)C1CCC(CC1)c1ccccc1)c1cc2nccnc2cc1
InChI:   InChI=1/C25H25N5O/c31-25(20-8-11-22-23(16-20)27-13-12-26-22)30(17-24-28-14-15-29-24)21-9-6-19(7-10-21)18-4-2-1-3-5-18/h1-5,8,11-16,19,21H,6-7,9-10,17H2,(H,28,29)/t19-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.509 g/mol  logS: -3.90146  SlogP: 4.9881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474517  Sterimol/B1: 3.05078  Sterimol/B2: 4.23746  Sterimol/B3: 5.10281
  Sterimol/B4: 6.66715  Sterimol/L: 20.3323 
 
 Surface and Volume Properties
  Accessible surface: 667.84  Positive charged surface: 456.712  Negative charged surface: 211.128  Volume: 401.875
  Hydrophobic surface: 564.232  Hydrophilic surface: 103.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.