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ENAMINE-ZINC03346206

 MMsINC code: MMs01386476
Type: Neutral
Formula: C24H26N4O3
SMILES:   O=C1N(CC(=O)N(Cc2ccccc2)C(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H26N4O3/c1-16(2)27(14-17-8-4-3-5-9-17)22(29)15-28-23(30)21(26-24(28)31)12-18-13-25-20-11-7-6-10-19(18)20/h3-11,13,16,21,25H,12,14-15H2,1-2H3,(H,26,31)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -4.64266  SlogP: 3.33437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467365  Sterimol/B1: 2.35708  Sterimol/B2: 4.11894  Sterimol/B3: 5.31271
  Sterimol/B4: 7.21181  Sterimol/L: 18.1556 
 
 Surface and Volume Properties
  Accessible surface: 691.853  Positive charged surface: 413.775  Negative charged surface: 273.71  Volume: 404.625
  Hydrophobic surface: 498.626  Hydrophilic surface: 193.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.