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PUBCHEM-ZINC04735723

 MMsINC code: MMs03164220
Type: Neutral
Formula: C25H31N3O3
SMILES:   O(CCCN(C(=O)C)CC(=O)N(Cc1ccccc1)CCc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C25H31N3O3/c1-20(29)27(14-8-16-31-2)19-25(30)28(18-21-9-4-3-5-10-21)15-13-22-17-26-24-12-7-6-11-23(22)24/h3-7,9-12,17,26H,8,13-16,18-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -3.96264  SlogP: 3.89057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140867  Sterimol/B1: 2.49272  Sterimol/B2: 6.36031  Sterimol/B3: 6.84623
  Sterimol/B4: 7.92291  Sterimol/L: 18.2404 
 
 Surface and Volume Properties
  Accessible surface: 758.056  Positive charged surface: 500.918  Negative charged surface: 252.015  Volume: 433.875
  Hydrophobic surface: 648.076  Hydrophilic surface: 109.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.