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CHEMDIV-ZINC03614207

 MMsINC code: MMs00911204
Type: Neutral
Formula: C26H28N2O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C(N(CC=C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H28N2O/c1-4-19-28(24-13-9-6-10-14-24)25(22-11-7-5-8-12-22)26(29)27-23-17-15-21(16-18-23)20(2)3/h4-18,20,25H,1,19H2,2-3H3,(H,27,29)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -7.07721  SlogP: 6.2779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866811  Sterimol/B1: 3.44047  Sterimol/B2: 5.2331  Sterimol/B3: 5.96536
  Sterimol/B4: 6.97116  Sterimol/L: 18.5476 
 
 Surface and Volume Properties
  Accessible surface: 682.428  Positive charged surface: 407.94  Negative charged surface: 274.488  Volume: 406.375
  Hydrophobic surface: 582.862  Hydrophilic surface: 99.566
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.