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ENAMINE-ZINC03411738

 MMsINC code: MMs01426235
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7727 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: 0.0492555  Sterimol/B1: 2.87151  Sterimol/B2: 4.33784  Sterimol/B3: 4.6198
  Sterimol/B4: 9.1217  Sterimol/L: 15.8664 
 
 Surface and Volume Properties
  Accessible surface: 705.814  Positive charged surface: 430.228  Negative charged surface: 269.347  Volume: 390.875
  Hydrophobic surface: 487.441  Hydrophilic surface: 218.373
 
 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.