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PUBCHEM-ZINC04376012

 MMsINC code: MMs03117620
Type: Neutral
Formula: C29H28N2O
SMILES:   O=C(N1CCC(CC1)Cc1ccccc1)c1cc(nc2c1cc(cc2)C)-c1ccccc1
InChI:   InChI=1/C29H28N2O/c1-21-12-13-27-25(18-21)26(20-28(30-27)24-10-6-3-7-11-24)29(32)31-16-14-23(15-17-31)19-22-8-4-2-5-9-22/h2-13,18,20,23H,14-17,19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.556 g/mol  logS: -7.65419  SlogP: 6.30509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171274  Sterimol/B1: 1.98079  Sterimol/B2: 4.26184  Sterimol/B3: 5.74459
  Sterimol/B4: 13.0524  Sterimol/L: 15.4568 
 
 Surface and Volume Properties
  Accessible surface: 727.775  Positive charged surface: 438.044  Negative charged surface: 280.782  Volume: 435.875
  Hydrophobic surface: 684.315  Hydrophilic surface: 43.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.