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CHEMDIV-ZINC06817770

 MMsINC code: MMs01041304
Type: Neutral
Formula: C26H23N3
SMILES:   n12nc(cc1NC(=CC2c1ccccc1)c1ccc(cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C26H23N3/c1-18-8-12-20(13-9-18)23-16-25(22-6-4-3-5-7-22)29-26(27-23)17-24(28-29)21-14-10-19(2)11-15-21/h3-17,25,27H,1-2H3/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=116.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.491 g/mol  logS: -7.42168  SlogP: 6.31844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508385  Sterimol/B1: 3.19591  Sterimol/B2: 3.54596  Sterimol/B3: 4.55204
  Sterimol/B4: 9.21153  Sterimol/L: 19.7901 
 
 Surface and Volume Properties
  Accessible surface: 691.224  Positive charged surface: 386.329  Negative charged surface: 304.895  Volume: 391.125
  Hydrophobic surface: 653.996  Hydrophilic surface: 37.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.