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IFLAB-ZINC05256123

 MMsINC code: MMs02085809
Type: Neutral
Formula: C19H24ClN3O
SMILES:   Clc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)NC(CC)CC
InChI:   InChI=1/C19H24ClN3O/c1-3-16(4-2)21-19(24)23-13-12-22-11-5-6-17(22)18(23)14-7-9-15(20)10-8-14/h5-11,16,18H,3-4,12-13H2,1-2H3,(H,21,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.874 g/mol  logS: -3.46538  SlogP: 4.8066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240876  Sterimol/B1: 2.5615  Sterimol/B2: 6.40638  Sterimol/B3: 6.49371
  Sterimol/B4: 6.49654  Sterimol/L: 13.9266 
 
 Surface and Volume Properties
  Accessible surface: 579.598  Positive charged surface: 363.753  Negative charged surface: 215.845  Volume: 340.375
  Hydrophobic surface: 512.599  Hydrophilic surface: 66.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.