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CHEMDIV-ZINC02934120

 MMsINC code: MMs00893931
Type: Neutral
Formula: C18H22Cl2N4O
SMILES:   Clc1cc(NC(=O)N(C(C)c2cccnc2)CCN(C)C)ccc1Cl
InChI:   InChI=1/C18H22Cl2N4O/c1-13(14-5-4-8-21-12-14)24(10-9-23(2)3)18(25)22-15-6-7-16(19)17(20)11-15/h4-8,11-13H,9-10H2,1-3H3,(H,22,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.307 g/mol  logS: -3.52564  SlogP: 4.6406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202011  Sterimol/B1: 2.33363  Sterimol/B2: 6.06797  Sterimol/B3: 6.30518
  Sterimol/B4: 6.89642  Sterimol/L: 14.3467 
 
 Surface and Volume Properties
  Accessible surface: 617.917  Positive charged surface: 372.524  Negative charged surface: 245.394  Volume: 352.375
  Hydrophobic surface: 562  Hydrophilic surface: 55.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00893932
CHEMDIV-ZINC02934120