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CHEMDIV-ZINC03615710

 MMsINC code: MMs00911399
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C(NC(C(=O)Nc1ccc(cc1)C(C)C)c1ccc(cc1)C)c1nccnc1
InChI:   InChI=1/C23H24N4O2/c1-15(2)17-8-10-19(11-9-17)26-23(29)21(18-6-4-16(3)5-7-18)27-22(28)20-14-24-12-13-25-20/h4-15,21H,1-3H3,(H,26,29)(H,27,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.91026  SlogP: 4.11372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735915  Sterimol/B1: 2.06582  Sterimol/B2: 2.90157  Sterimol/B3: 4.78225
  Sterimol/B4: 11.8531  Sterimol/L: 17.6298 
 
 Surface and Volume Properties
  Accessible surface: 706.787  Positive charged surface: 474.894  Negative charged surface: 231.893  Volume: 384
  Hydrophobic surface: 569.897  Hydrophilic surface: 136.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.