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CHEMDIV-ZINC03049969

 MMsINC code: MMs00908437
Type: Neutral
Formula: C18H22Cl2N4O
SMILES:   Clc1cc(NC(=O)N(C(C)c2ccncc2)CCN(C)C)ccc1Cl
InChI:   InChI=1/C18H22Cl2N4O/c1-13(14-6-8-21-9-7-14)24(11-10-23(2)3)18(25)22-15-4-5-16(19)17(20)12-15/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8092 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: 0.20824  Sterimol/B1: 2.74499  Sterimol/B2: 4.50043  Sterimol/B3: 6.58255
  Sterimol/B4: 6.99889  Sterimol/L: 16.6817 
 
 Surface and Volume Properties
  Accessible surface: 621.757  Positive charged surface: 383.023  Negative charged surface: 238.734  Volume: 354
  Hydrophobic surface: 570.409  Hydrophilic surface: 51.348
 
 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


MMs00908438
CHEMDIV-ZINC03049969