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CHEMDIV-ZINC00262124

 MMsINC code: MMs00847642
Type: Neutral
Formula: C18H23ClN4O
SMILES:   Clc1ccc(NC(=O)N(C(C)c2cccnc2)CCN(C)C)cc1
InChI:   InChI=1/C18H23ClN4O/c1-14(15-5-4-10-20-13-15)23(12-11-22(2)3)18(24)21-17-8-6-16(19)7-9-17/h4-10,13-14H,11-12H2,1-3H3,(H,21,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.862 g/mol  logS: -2.79135  SlogP: 3.9872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189675  Sterimol/B1: 2.20688  Sterimol/B2: 4.58437  Sterimol/B3: 6.02508
  Sterimol/B4: 6.93657  Sterimol/L: 16.6978 
 
 Surface and Volume Properties
  Accessible surface: 602.707  Positive charged surface: 389.141  Negative charged surface: 213.566  Volume: 337.75
  Hydrophobic surface: 550.619  Hydrophilic surface: 52.088
 
 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


MMs00847643
CHEMDIV-ZINC00262124