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CHEMDIV-ZINC02690338

 MMsINC code: MMs00884391
Type: Neutral
Formula: C27H25N3O2
SMILES:   O(CC)c1cc2C3=NN=C(C3=CN(c2cc1)Cc1cc(OC)ccc1)c1ccc(cc1)C
InChI:   InChI=1/C27H25N3O2/c1-4-32-22-12-13-25-23(15-22)27-24(26(28-29-27)20-10-8-18(2)9-11-20)17-30(25)16-19-6-5-7-21(14-19)31-3/h5-15,17H,4,16H2,1-3H3

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Potential Energy
Epot(MMFF94)=181.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -7.26754  SlogP: 5.77982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619956  Sterimol/B1: 2.48219  Sterimol/B2: 3.45808  Sterimol/B3: 4.49301
  Sterimol/B4: 11.2223  Sterimol/L: 19.3571 
 
 Surface and Volume Properties
  Accessible surface: 740.195  Positive charged surface: 465.085  Negative charged surface: 275.11  Volume: 421.5
  Hydrophobic surface: 630.302  Hydrophilic surface: 109.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.