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CHEMDIV-ZINC03055462

 MMsINC code: MMs00908736
Type: Neutral
Formula: C29H31N3O
SMILES:   O=C(NC(CCc1ccccc1)C)c1cc(nc2c1cccc2)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C29H31N3O/c1-20(2)23-15-17-24(18-16-23)31-28-19-26(25-11-7-8-12-27(25)32-28)29(33)30-21(3)13-14-22-9-5-4-6-10-22/h4-12,15-21H,13-14H2,1-3H3,(H,30,33)(H,31,32)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.587 g/mol  logS: -7.91384  SlogP: 6.85287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054426  Sterimol/B1: 2.89279  Sterimol/B2: 3.57908  Sterimol/B3: 5.20244
  Sterimol/B4: 10.6767  Sterimol/L: 20.9359 
 
 Surface and Volume Properties
  Accessible surface: 790.551  Positive charged surface: 484.045  Negative charged surface: 301.372  Volume: 456.875
  Hydrophobic surface: 673.654  Hydrophilic surface: 116.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.