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AURORAFEINCHEMIE-ZINC05272638

 MMsINC code: MMs00473437
Type: Ionized
Formula: C21H25ClN3O4-
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)N1CCC(CC1)C(=O)[O-]
InChI:   InChI=1/C21H26ClN3O4/c1-12(2)18(20(27)25-8-6-13(7-9-25)21(28)29)23-19(26)17-11-14-10-15(22)4-5-16(14)24(17)3/h4-5,10-13,18H,6-9H2,1-3H3,(H,23,26)(H,28,29)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.901 g/mol  logS: -3.96461  SlogP: 1.9338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780032  Sterimol/B1: 2.20147  Sterimol/B2: 3.4434  Sterimol/B3: 6.44439
  Sterimol/B4: 6.49717  Sterimol/L: 19.7048 
 
 Surface and Volume Properties
  Accessible surface: 665.014  Positive charged surface: 381.307  Negative charged surface: 279.111  Volume: 388.125
  Hydrophobic surface: 498.605  Hydrophilic surface: 166.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00473436
AURORAFEINCHEMIE-ZINC05272638