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CHEMBRIDGE-ZINC02810297

MMsINC code: MMs00716923

Type: Ionized
Formula: C18H27ClN3O2+
SMILES:   Clc1ccc(cc1)CNC(=O)C(=O)NC1CC([NH2+]C(C1)(C)C)(C)C
InChI:   InChI=1/C18H26ClN3O2/c1-17(2)9-14(10-18(3,4)22-17)21-16(24)15(23)20-11-12-5-7-13(19)8-6-12/h5-8,14,22H,9-11H2,1-4H3,(H,20,23)(H,21,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.6812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.886 g/mol  logS: -4.04164  SlogP: 1.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738622  Sterimol/B1: 2.12654  Sterimol/B2: 3.27927  Sterimol/B3: 5.46447
  Sterimol/B4: 6.12921  Sterimol/L: 18.8132 
 
 Surface and Volume Properties
  Accessible surface: 639.747  Positive charged surface: 392.602  Negative charged surface: 247.145  Volume: 346.625
  Hydrophobic surface: 468.233  Hydrophilic surface: 171.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs00716922
CHEMBRIDGE-ZINC02810297