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ENAMINE-ZINC02651766

 MMsINC code: MMs01275893
Type: Neutral
Formula: C21H25Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1NC(=O)CN(CCC)CC(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C21H25Cl2N3O2/c1-4-9-26(12-20(27)24-18-7-5-14(2)10-15(18)3)13-21(28)25-19-8-6-16(22)11-17(19)23/h5-8,10-11H,4,9,12-13H2,1-3H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.356 g/mol  logS: -6.11324  SlogP: 4.89944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816424  Sterimol/B1: 2.13675  Sterimol/B2: 3.83534  Sterimol/B3: 4.90099
  Sterimol/B4: 11.6826  Sterimol/L: 18.3727 
 
 Surface and Volume Properties
  Accessible surface: 721.124  Positive charged surface: 400.203  Negative charged surface: 320.921  Volume: 396.625
  Hydrophobic surface: 642.655  Hydrophilic surface: 78.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01275894
ENAMINE-ZINC02651766