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ENAMINE-ZINC06657714

 MMsINC code: MMs01694888
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(NC(C)c1ccc(-n2ccnc2)cc1)Cc1c(c2c(nc1C)cccc2)C
InChI:   InChI=1/C24H24N4O/c1-16-21-6-4-5-7-23(21)26-18(3)22(16)14-24(29)27-17(2)19-8-10-20(11-9-19)28-13-12-25-15-28/h4-13,15,17H,14H2,1-3H3,(H,27,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -5.38553  SlogP: 4.55271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585697  Sterimol/B1: 2.64309  Sterimol/B2: 2.86926  Sterimol/B3: 4.87434
  Sterimol/B4: 7.17101  Sterimol/L: 20.9753 
 
 Surface and Volume Properties
  Accessible surface: 670.886  Positive charged surface: 408.462  Negative charged surface: 257.113  Volume: 385.25
  Hydrophobic surface: 572.054  Hydrophilic surface: 98.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.