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ENAMINE-ZINC03411736

 MMsINC code: MMs01426234
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C(=O)C(NC(=O)N)CC(C)C)CC(=O)c1c2c([nH]c1-c1ccccc1)cccc2
InChI:   InChI=1/C23H25N3O4/c1-14(2)12-18(26-23(24)29)22(28)30-13-19(27)20-16-10-6-7-11-17(16)25-21(20)15-8-4-3-5-9-15/h3-11,14,18,25H,12-13H2,1-2H3,(H3,24,26,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -6.46224  SlogP: 3.6438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546143  Sterimol/B1: 2.08013  Sterimol/B2: 5.34575  Sterimol/B3: 5.34836
  Sterimol/B4: 8.40245  Sterimol/L: 15.809 
 
 Surface and Volume Properties
  Accessible surface: 695.731  Positive charged surface: 426.684  Negative charged surface: 263.676  Volume: 390.5
  Hydrophobic surface: 485.684  Hydrophilic surface: 210.047
 
 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.