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CHEMDIV-ZINC02690108

 MMsINC code: MMs00884351
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(C)c1ccc(cc1)C1=NN=C2C1=CN(c1c2cc(OC)cc1)Cc1cc(ccc1)C
InChI:   InChI=1/C26H23N3O2/c1-17-5-4-6-18(13-17)15-29-16-23-25(19-7-9-20(30-2)10-8-19)27-28-26(23)22-14-21(31-3)11-12-24(22)29/h4-14,16H,15H2,1-3H3

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Potential Energy
Epot(MMFF94)=184.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.94033  SlogP: 5.38972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534503  Sterimol/B1: 2.30949  Sterimol/B2: 2.49462  Sterimol/B3: 4.83774
  Sterimol/B4: 10.2051  Sterimol/L: 19.0132 
 
 Surface and Volume Properties
  Accessible surface: 692.963  Positive charged surface: 440.155  Negative charged surface: 252.808  Volume: 402.25
  Hydrophobic surface: 605.758  Hydrophilic surface: 87.205
 
 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.