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CHEMDIV-ZINC06803912

 MMsINC code: MMs01031079
Type: Neutral
Formula: C23H24N4O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N2CCN(CC2)c2ccccc2)-c2cc(ccc12)C
InChI:   InChI=1/C23H24N4O2/c1-17-7-8-21-20(13-17)23-18(16-29-21)14-24-27(23)15-22(28)26-11-9-25(10-12-26)19-5-3-2-4-6-19/h2-8,13-14H,9-12,15-16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.69398  SlogP: 3.63252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788494  Sterimol/B1: 2.95013  Sterimol/B2: 3.20291  Sterimol/B3: 4.12531
  Sterimol/B4: 7.88332  Sterimol/L: 17.3791 
 
 Surface and Volume Properties
  Accessible surface: 629.469  Positive charged surface: 430.204  Negative charged surface: 199.265  Volume: 377.625
  Hydrophobic surface: 546.388  Hydrophilic surface: 83.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.