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PUBCHEM-ZINC06909962

MMsINC code: MMs03900002

Type: Ionized
Formula: C19H23ClN3O4-
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C19H24ClN3O4/c1-10(2)7-14(17(24)21-11(3)19(26)27)22-18(25)16-9-12-8-13(20)5-6-15(12)23(16)4/h5-6,8-11,14H,7H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/p-1/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.8616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.863 g/mol  logS: -4.91762  SlogP: 1.59  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827279  Sterimol/B1: 2.40572  Sterimol/B2: 2.50451  Sterimol/B3: 5.77348
  Sterimol/B4: 8.75526  Sterimol/L: 17.7944 
 
 Surface and Volume Properties
  Accessible surface: 657.483  Positive charged surface: 356.488  Negative charged surface: 296.181  Volume: 366.5
  Hydrophobic surface: 461.76  Hydrophilic surface: 195.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03900001
PUBCHEM-ZINC06909962