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COMGENEX-ZINC04572207

 MMsINC code: MMs01147513
Type: Neutral
Formula: C28H29N3O
SMILES:   O=C(NC(CCc1ccccc1)C)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C
InChI:   InChI=1/C28H29N3O/c1-20-14-17-26(21(2)18-20)31-27(19-25(30-31)24-12-8-5-9-13-24)28(32)29-22(3)15-16-23-10-6-4-7-11-23/h4-14,17-19,22H,15-16H2,1-3H3,(H,29,32)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -7.22576  SlogP: 5.90721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118679  Sterimol/B1: 2.5097  Sterimol/B2: 2.76572  Sterimol/B3: 6.098
  Sterimol/B4: 8.38737  Sterimol/L: 19.5972 
 
 Surface and Volume Properties
  Accessible surface: 699.876  Positive charged surface: 393.84  Negative charged surface: 306.036  Volume: 440.625
  Hydrophobic surface: 637.073  Hydrophilic surface: 62.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.