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PUBCHEM-ZINC02800435

 MMsINC code: MMs02930266
Type: Neutral
Formula: C18H23ClN4O2
SMILES:   Clc1ccc(cc1OCn1nc(cc1)C(=O)NC1CCN(CC1)C)C
InChI:   InChI=1/C18H23ClN4O2/c1-13-3-4-15(19)17(11-13)25-12-23-10-7-16(21-23)18(24)20-14-5-8-22(2)9-6-14/h3-4,7,10-11,14H,5-6,8-9,12H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=70.2399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.861 g/mol  logS: -3.22268  SlogP: 2.97182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212123  Sterimol/B1: 1.969  Sterimol/B2: 3.29498  Sterimol/B3: 3.64419
  Sterimol/B4: 8.37443  Sterimol/L: 19.928 
 
 Surface and Volume Properties
  Accessible surface: 653.533  Positive charged surface: 429.637  Negative charged surface: 223.896  Volume: 347.375
  Hydrophobic surface: 558.527  Hydrophilic surface: 95.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02930267
PUBCHEM-ZINC02800435