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PUBCHEM-ZINC02014905

 MMsINC code: MMs02851338
Type: Neutral
Formula: C19H25ClN2
SMILES:   Clc1ccc(cc1)C(NCCN(CC)CC)c1ccccc1
InChI:   InChI=1/C19H25ClN2/c1-3-22(4-2)15-14-21-19(16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,19,21H,3-4,14-15H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.876 g/mol  logS: -4.17988  SlogP: 4.4563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180483  Sterimol/B1: 2.23474  Sterimol/B2: 4.51737  Sterimol/B3: 5.98719
  Sterimol/B4: 7.38004  Sterimol/L: 15.5912 
 
 Surface and Volume Properties
  Accessible surface: 612.768  Positive charged surface: 367.822  Negative charged surface: 244.947  Volume: 334.75
  Hydrophobic surface: 563.622  Hydrophilic surface: 49.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02851339
PUBCHEM-ZINC02014905