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ENAMINE-ZINC03450088

 MMsINC code: MMs01449877
Type: Ionized
Formula: C21H24Cl2N3O2+
SMILES:   Clc1cc(NC(=O)C([NH+]2CCN(CC2)c2ccc(cc2)C(=O)C)C)cc(Cl)c1
InChI:   InChI=1/C21H23Cl2N3O2/c1-14(21(28)24-19-12-17(22)11-18(23)13-19)25-7-9-26(10-8-25)20-5-3-16(4-6-20)15(2)27/h3-6,11-14H,7-10H2,1-2H3,(H,24,28)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.348 g/mol  logS: -5.43912  SlogP: 2.9281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330551  Sterimol/B1: 2.13528  Sterimol/B2: 2.26636  Sterimol/B3: 5.26464
  Sterimol/B4: 7.89292  Sterimol/L: 22.428 
 
 Surface and Volume Properties
  Accessible surface: 702.776  Positive charged surface: 380.986  Negative charged surface: 321.789  Volume: 392.25
  Hydrophobic surface: 590.46  Hydrophilic surface: 112.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01449876
ENAMINE-ZINC03450088