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ENAMINE-ZINC06850095

 MMsINC code: MMs01705635
Type: Neutral
Formula: C18H25N3O4
SMILES:   O(C(=O)c1ccc(cc1)CNC(=O)NC(C)C)C(C(=O)NC1CC1)C
InChI:   InChI=1/C18H25N3O4/c1-11(2)20-18(24)19-10-13-4-6-14(7-5-13)17(23)25-12(3)16(22)21-15-8-9-15/h4-7,11-12,15H,8-10H2,1-3H3,(H,21,22)(H2,19,20,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.415 g/mol  logS: -3.46054  SlogP: 1.9845  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0275517  Sterimol/B1: 2.50626  Sterimol/B2: 4.50369  Sterimol/B3: 4.72789
  Sterimol/B4: 4.80503  Sterimol/L: 21.4331 
 
 Surface and Volume Properties
  Accessible surface: 685.799  Positive charged surface: 447.661  Negative charged surface: 238.139  Volume: 345.875
  Hydrophobic surface: 436.801  Hydrophilic surface: 248.998
 
 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.