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CHEMBRIDGE-ZINC02816983

 MMsINC code: MMs00718130
Type: Neutral
Formula: C24H31N3O3
SMILES:   O=C(NC(C(C)C)C(=O)NC(C)(C)C)c1ccccc1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H31N3O3/c1-15(2)20(23(30)27-24(4,5)6)26-22(29)18-9-7-8-10-19(18)25-21(28)17-13-11-16(3)12-14-17/h7-15,20H,1-6H3,(H,25,28)(H,26,29)(H,27,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -5.85987  SlogP: 3.91642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696139  Sterimol/B1: 2.37246  Sterimol/B2: 3.82334  Sterimol/B3: 5.43962
  Sterimol/B4: 10.6932  Sterimol/L: 18.4974 
 
 Surface and Volume Properties
  Accessible surface: 713.535  Positive charged surface: 443.027  Negative charged surface: 270.508  Volume: 413.625
  Hydrophobic surface: 562.879  Hydrophilic surface: 150.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.