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ENAMINE-ZINC04485139

 MMsINC code: MMs01541323
Type: Neutral
Formula: C18H17ClN3O3+
SMILES:   Clc1ccc(cc1)CCNC(=O)COC(=O)c1[nH+]c2n(c1)C=CC=C2
InChI:   InChI=1/C18H16ClN3O3/c19-14-6-4-13(5-7-14)8-9-20-17(23)12-25-18(24)15-11-22-10-2-1-3-16(22)21-15/h1-7,10-11H,8-9,12H2,(H,20,23)/p+1

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Potential Energy
Epot(MMFF94)=52.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.805 g/mol  logS: -3.86221  SlogP: 1.96877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233751  Sterimol/B1: 2.47015  Sterimol/B2: 3.63755  Sterimol/B3: 3.65247
  Sterimol/B4: 7.1791  Sterimol/L: 21.7247 
 
 Surface and Volume Properties
  Accessible surface: 639.66  Positive charged surface: 387.358  Negative charged surface: 252.303  Volume: 331.125
  Hydrophobic surface: 468.811  Hydrophilic surface: 170.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01541324
ENAMINE-ZINC04485139