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NCID-ZINC01706245

 MMsINC code: MMs02334610
Type: Neutral
Formula: C18H24ClN3O2
SMILES:   Clc1cc2nc(cc(OCC)c2cc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C18H24ClN3O2/c1-4-22(5-2)10-9-20-18(23)16-12-17(24-6-3)14-8-7-13(19)11-15(14)21-16/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.862 g/mol  logS: -3.93666  SlogP: 3.3585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340914  Sterimol/B1: 2.22322  Sterimol/B2: 5.14969  Sterimol/B3: 6.17376
  Sterimol/B4: 7.13548  Sterimol/L: 16.8671 
 
 Surface and Volume Properties
  Accessible surface: 663.742  Positive charged surface: 428.225  Negative charged surface: 229.84  Volume: 342
  Hydrophobic surface: 521.043  Hydrophilic surface: 142.699
 
 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


MMs02334611
NCID-ZINC01706245