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PUBCHEM-ZINC06910060

MMsINC code: MMs03900121

Type: Ionized
Formula: C18H21ClN3O4-
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)NCCC(=O)[O-]
InChI:   InChI=1/C18H22ClN3O4/c1-10(2)16(18(26)20-7-6-15(23)24)21-17(25)14-9-11-8-12(19)4-5-13(11)22(14)3/h4-5,8-10,16H,6-7H2,1-3H3,(H,20,26)(H,21,25)(H,23,24)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.836 g/mol  logS: -3.64366  SlogP: 1.2015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802298  Sterimol/B1: 2.20504  Sterimol/B2: 4.0477  Sterimol/B3: 6.42521
  Sterimol/B4: 6.75367  Sterimol/L: 19.3598 
 
 Surface and Volume Properties
  Accessible surface: 642.806  Positive charged surface: 348.835  Negative charged surface: 288.376  Volume: 348.375
  Hydrophobic surface: 447.433  Hydrophilic surface: 195.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03900120
PUBCHEM-ZINC06910060