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PHARMEK-ZINC01814395

 MMsINC code: MMs02622403
Type: Neutral
Formula: C27H25N5O2
SMILES:   O1c2c(C=3N=C4N(N=CN4)C(C=3C1c1ccc(N(C)C)cc1)c1ccc(OC)cc1)ccc
c2
InChI:   InChI=1/C27H25N5O2/c1-31(2)19-12-8-18(9-13-19)26-23-24(21-6-4-5-7-22(21)34-26)30-27-28-16-29-32(27)25(23)17-10-14-20(33-3)15-11-17/h4-16,25-26H,1-3H3,(H,28,29,30)/t25-,26-/m0/s1

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Potential Energy
Epot(MMFF94)=160.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.53 g/mol  logS: -6.44274  SlogP: 4.7564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21155  Sterimol/B1: 2.08547  Sterimol/B2: 5.75119  Sterimol/B3: 5.94687
  Sterimol/B4: 10.424  Sterimol/L: 17.6254 
 
 Surface and Volume Properties
  Accessible surface: 721.267  Positive charged surface: 521.356  Negative charged surface: 199.911  Volume: 432.5
  Hydrophobic surface: 597.544  Hydrophilic surface: 123.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.