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CHEMDIV-ZINC02933470

 MMsINC code: MMs00893879
Type: Neutral
Formula: C20H31Cl2N3O
SMILES:   Clc1cc(NC(=O)N(CCC(C)C)C2CCN(CC2)C(C)C)ccc1Cl
InChI:   InChI=1/C20H31Cl2N3O/c1-14(2)7-12-25(17-8-10-24(11-9-17)15(3)4)20(26)23-16-5-6-18(21)19(22)13-16/h5-6,13-15,17H,7-12H2,1-4H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.394 g/mol  logS: -5.45489  SlogP: 5.7462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101652  Sterimol/B1: 2.32825  Sterimol/B2: 3.25724  Sterimol/B3: 5.06576
  Sterimol/B4: 12.4439  Sterimol/L: 15.1544 
 
 Surface and Volume Properties
  Accessible surface: 682.891  Positive charged surface: 412.699  Negative charged surface: 270.192  Volume: 389.875
  Hydrophobic surface: 589.364  Hydrophilic surface: 93.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00893880
CHEMDIV-ZINC02933470