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IFLAB-ZINC04330398

 MMsINC code: MMs02042314
Type: Neutral
Formula: C20H25ClN4O2
SMILES:   Clc1ccccc1NC(=O)C(=O)NCC(N(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H25ClN4O2/c1-24(2)15-11-9-14(10-12-15)18(25(3)4)13-22-19(26)20(27)23-17-8-6-5-7-16(17)21/h5-12,18H,13H2,1-4H3,(H,22,26)(H,23,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.899 g/mol  logS: -4.08703  SlogP: 2.8591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033919  Sterimol/B1: 2.36802  Sterimol/B2: 4.12244  Sterimol/B3: 4.93017
  Sterimol/B4: 6.11125  Sterimol/L: 20.9814 
 
 Surface and Volume Properties
  Accessible surface: 674.052  Positive charged surface: 457.011  Negative charged surface: 217.041  Volume: 372.25
  Hydrophobic surface: 587.916  Hydrophilic surface: 86.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02042315
IFLAB-ZINC04330398