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PUBCHEM-ZINC05929939

 MMsINC code: MMs03448793
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C(NC(Cc1[nH+]cc([O-])cc1)(C(=O)NC(C)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C24H25N3O3/c1-17(18-9-5-3-6-10-18)26-23(30)24(2,15-20-13-14-21(28)16-25-20)27-22(29)19-11-7-4-8-12-19/h3-14,16-17,28H,15H2,1-2H3,(H,26,30)(H,27,29)/t17-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.72416  SlogP: 3.34857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272551  Sterimol/B1: 1.969  Sterimol/B2: 4.87995  Sterimol/B3: 5.97595
  Sterimol/B4: 8.31731  Sterimol/L: 15.8903 
 
 Surface and Volume Properties
  Accessible surface: 628.427  Positive charged surface: 357.813  Negative charged surface: 270.615  Volume: 396.5
  Hydrophobic surface: 497.959  Hydrophilic surface: 130.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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.