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PUBCHEM-ZINC06029516

 MMsINC code: MMs03502504
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(Nc1ccc(cc1)C(=O)N\N=C(\C)/c1ccc(cc1)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C27H29N3O2/c1-18-6-8-20(9-7-18)19(2)29-30-26(32)22-12-16-24(17-13-22)28-25(31)21-10-14-23(15-11-21)27(3,4)5/h6-17H,1-5H3,(H,28,31)(H,30,32)/b29-19+

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Potential Energy
Epot(MMFF94)=160.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -8.3078  SlogP: 5.69882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0097511  Sterimol/B1: 3.29806  Sterimol/B2: 3.46787  Sterimol/B3: 3.64911
  Sterimol/B4: 4.63797  Sterimol/L: 26.0508 
 
 Surface and Volume Properties
  Accessible surface: 786.464  Positive charged surface: 450.403  Negative charged surface: 336.061  Volume: 438.375
  Hydrophobic surface: 637.931  Hydrophilic surface: 148.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.