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ENAMINE-ZINC03346107

 MMsINC code: MMs01386408
Type: Neutral
Formula: C29H25N3O5
SMILES:   o1cccc1C(=O)Nc1cc(ccc1C)C(OCC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)
=O
InChI:   InChI=1/C29H25N3O5/c1-3-32-24-8-5-4-7-21(24)22-16-20(12-13-25(22)32)30-27(33)17-37-29(35)19-11-10-18(2)23(15-19)31-28(34)26-9-6-14-36-26/h4-16H,3,17H2,1-2H3,(H,30,33)(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.535 g/mol  logS: -8.00287  SlogP: 6.03002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164102  Sterimol/B1: 2.97855  Sterimol/B2: 3.79488  Sterimol/B3: 4.11111
  Sterimol/B4: 7.28601  Sterimol/L: 25.3818 
 
 Surface and Volume Properties
  Accessible surface: 834.125  Positive charged surface: 467.195  Negative charged surface: 356.705  Volume: 466.875
  Hydrophobic surface: 681.252  Hydrophilic surface: 152.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.