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CHEMDIV-ZINC04791580

 MMsINC code: MMs00956243
Type: Neutral
Formula: C25H23N3O3
SMILES:   O=C1N(CCc2ccccc2)C(=O)Nc2c1ccc(c2)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C25H23N3O3/c1-17-7-9-19(10-8-17)16-26-23(29)20-11-12-21-22(15-20)27-25(31)28(24(21)30)14-13-18-5-3-2-4-6-18/h2-12,15H,13-14,16H2,1H3,(H,26,29)(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.04923  SlogP: 4.42179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188042  Sterimol/B1: 2.50584  Sterimol/B2: 3.49173  Sterimol/B3: 3.82609
  Sterimol/B4: 7.44628  Sterimol/L: 23.5272 
 
 Surface and Volume Properties
  Accessible surface: 730.344  Positive charged surface: 418.67  Negative charged surface: 311.674  Volume: 399.25
  Hydrophobic surface: 592.343  Hydrophilic surface: 138.001
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.