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CHEMDIV-ZINC06915343

MMsINC code: MMs01060926

Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1N(C=Cc2nc(C)c(cc12)C(=O)NCCC=1CCCCC=1)Cc1cccnc1
InChI:   InChI=1/C24H26N4O2/c1-17-20(23(29)26-12-9-18-6-3-2-4-7-18)14-21-22(27-17)10-13-28(24(21)30)16-19-8-5-11-25-15-19/h5-6,8,10-11,13-15H,2-4,7,9,12,16H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -3.6514  SlogP: 4.29842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475609  Sterimol/B1: 2.41997  Sterimol/B2: 2.94277  Sterimol/B3: 4.79081
  Sterimol/B4: 10.1441  Sterimol/L: 19.9728 
 
 Surface and Volume Properties
  Accessible surface: 706.123  Positive charged surface: 503.082  Negative charged surface: 203.041  Volume: 398.625
  Hydrophobic surface: 595.78  Hydrophilic surface: 110.343
 
 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: no related molecules available.