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PUBCHEM-ZINC05140569

 MMsINC code: MMs03212311
Type: Neutral
Formula: C20H25N3O4
SMILES:   Oc1ccc(cc1)CC(N)C(=O)NC(Cc1ccc(N(C)C)cc1)C(O)=O
InChI:   InChI=1/C20H25N3O4/c1-23(2)15-7-3-14(4-8-15)12-18(20(26)27)22-19(25)17(21)11-13-5-9-16(24)10-6-13/h3-10,17-18,24H,11-12,21H2,1-2H3,(H,22,25)(H,26,27)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -2.67451  SlogP: 1.14004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897887  Sterimol/B1: 2.2959  Sterimol/B2: 3.39466  Sterimol/B3: 4.59451
  Sterimol/B4: 10.9638  Sterimol/L: 17.2994 
 
 Surface and Volume Properties
  Accessible surface: 654.844  Positive charged surface: 437.985  Negative charged surface: 216.859  Volume: 360.375
  Hydrophobic surface: 449.02  Hydrophilic surface: 205.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.