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COMGENEX-ZINC06710904

MMsINC code: MMs01191138

Type: Neutral
Formula: C23H28N4O
SMILES:   O=C(N1CCN(CC1)CC)c1n(c2c(c1)cc(N)cc2)Cc1cc(ccc1)C
InChI:   InChI=1/C23H28N4O/c1-3-25-9-11-26(12-10-25)23(28)22-15-19-14-20(24)7-8-21(19)27(22)16-18-6-4-5-17(2)13-18/h4-8,13-15H,3,9-12,16,24H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -4.09849  SlogP: 3.62432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162821  Sterimol/B1: 2.23902  Sterimol/B2: 3.76949  Sterimol/B3: 6.13714
  Sterimol/B4: 8.93798  Sterimol/L: 15.0472 
 
 Surface and Volume Properties
  Accessible surface: 640.698  Positive charged surface: 437.365  Negative charged surface: 197.645  Volume: 385.5
  Hydrophobic surface: 519.102  Hydrophilic surface: 121.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01191139
COMGENEX-ZINC06710904