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CHEMDIV-ZINC04911610

 MMsINC code: MMs00964934
Type: Neutral
Formula: C28H29N3O
SMILES:   O=C(NCCc1ccc(cc1)C)c1cc(nc2c1cccc2)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C28H29N3O/c1-19(2)22-12-14-23(15-13-22)30-27-18-25(24-6-4-5-7-26(24)31-27)28(32)29-17-16-21-10-8-20(3)9-11-21/h4-15,18-19H,16-17H2,1-3H3,(H,29,32)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -7.85878  SlogP: 6.38269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246426  Sterimol/B1: 3.55217  Sterimol/B2: 3.69297  Sterimol/B3: 3.77544
  Sterimol/B4: 8.13129  Sterimol/L: 23.5198 
 
 Surface and Volume Properties
  Accessible surface: 768.653  Positive charged surface: 480.34  Negative charged surface: 283.508  Volume: 436.75
  Hydrophobic surface: 657.637  Hydrophilic surface: 111.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.