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ENAMINE-ZINC05271894

 MMsINC code: MMs01606916
Type: Neutral
Formula: C19H19ClN3O3+
SMILES:   Clc1ccc(cc1)CCNC(=O)COC(=O)c1[nH+]c2n(c1)C=CC(=C2)C
InChI:   InChI=1/C19H18ClN3O3/c1-13-7-9-23-11-16(22-17(23)10-13)19(25)26-12-18(24)21-8-6-14-2-4-15(20)5-3-14/h2-5,7,9-11H,6,8,12H2,1H3,(H,21,24)/p+1

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Potential Energy
Epot(MMFF94)=53.7251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.832 g/mol  logS: -4.19261  SlogP: 2.35887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215353  Sterimol/B1: 2.34156  Sterimol/B2: 3.63698  Sterimol/B3: 3.653
  Sterimol/B4: 8.20473  Sterimol/L: 21.5451 
 
 Surface and Volume Properties
  Accessible surface: 676.682  Positive charged surface: 414.485  Negative charged surface: 262.196  Volume: 344.625
  Hydrophobic surface: 506.244  Hydrophilic surface: 170.438
 
 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


MMs01606917
ENAMINE-ZINC05271894