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ASINEX-ZINC04732714

 MMsINC code: MMs00367435
Type: Neutral
Formula: C23H24N4O
SMILES:   O=C(N1c2n(ncn2)C(CC1c1ccc(cc1)C)c1ccc(cc1)C)C1CC1
InChI:   InChI=1/C23H24N4O/c1-15-3-7-17(8-4-15)20-13-21(18-9-5-16(2)6-10-18)27-23(24-14-25-27)26(20)22(28)19-11-12-19/h3-10,14,19-21H,11-13H2,1-2H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -5.71834  SlogP: 4.56334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118652  Sterimol/B1: 2.74088  Sterimol/B2: 4.87854  Sterimol/B3: 5.25871
  Sterimol/B4: 7.77166  Sterimol/L: 16.1854 
 
 Surface and Volume Properties
  Accessible surface: 651.735  Positive charged surface: 431.633  Negative charged surface: 220.102  Volume: 374
  Hydrophobic surface: 547.067  Hydrophilic surface: 104.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.