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PUBCHEM-ZINC04345454

 MMsINC code: MMs03115181
Type: Neutral
Formula: C18H23ClN4O2
SMILES:   Clc1cc(ccc1)-c1nc(on1)C1CCCN(C1)C(=O)NC(C)(C)C
InChI:   InChI=1/C18H23ClN4O2/c1-18(2,3)21-17(24)23-9-5-7-13(11-23)16-20-15(22-25-16)12-6-4-8-14(19)10-12/h4,6,8,10,13H,5,7,9,11H2,1-3H3,(H,21,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.861 g/mol  logS: -5.26942  SlogP: 4.0775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575242  Sterimol/B1: 2.64825  Sterimol/B2: 3.61802  Sterimol/B3: 4.57301
  Sterimol/B4: 7.2725  Sterimol/L: 18.9049 
 
 Surface and Volume Properties
  Accessible surface: 633.254  Positive charged surface: 377.593  Negative charged surface: 255.661  Volume: 342
  Hydrophobic surface: 512.555  Hydrophilic surface: 120.699
 
 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: no related molecules available.