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ENAMINE-ZINC03278309

 MMsINC code: MMs01346510
Type: Tautomer
Formula: C29H27N5O3
SMILES:   O=C1N(CC(=O)Nc2ccccc2Cc2ccccc2)C(=O)N(c2ncn(c12)CC)Cc1ccccc1
InChI:   InChI=1/C29H27N5O3/c1-2-32-20-30-27-26(32)28(36)34(29(37)33(27)18-22-13-7-4-8-14-22)19-25(35)31-24-16-10-9-15-23(24)17-21-11-5-3-6-12-21/h3-16,20H,2,17-19H2,1H3,(H,31,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.567 g/mol  logS: -6.5828  SlogP: 5.24767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111277  Sterimol/B1: 2.42854  Sterimol/B2: 4.23681  Sterimol/B3: 5.04206
  Sterimol/B4: 9.58769  Sterimol/L: 18.075 
 
 Surface and Volume Properties
  Accessible surface: 776.871  Positive charged surface: 490.844  Negative charged surface: 286.027  Volume: 477.125
  Hydrophobic surface: 669.803  Hydrophilic surface: 107.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01346509
ENAMINE-ZINC03278309