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CHEMDIV-ZINC04799651

MMsINC code: MMs00957675

Type: Neutral
Formula: C24H28N4O2
SMILES:   O(C)c1ccc(cc1)CC(=O)Nc1cc2c(nc(N3CCN(CC3)C)cc2C)cc1
InChI:   InChI=1/C24H28N4O2/c1-17-14-23(28-12-10-27(2)11-13-28)26-22-9-6-19(16-21(17)22)25-24(29)15-18-4-7-20(30-3)8-5-18/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=168.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -4.81458  SlogP: 3.48479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281533  Sterimol/B1: 2.80274  Sterimol/B2: 3.14004  Sterimol/B3: 4.68285
  Sterimol/B4: 7.6539  Sterimol/L: 21.5743 
 
 Surface and Volume Properties
  Accessible surface: 719.263  Positive charged surface: 551.718  Negative charged surface: 162.875  Volume: 402.5
  Hydrophobic surface: 644.543  Hydrophilic surface: 74.72
 
 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


MMs00957676
CHEMDIV-ZINC04799651