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PUBCHEM-ZINC02014933

 MMsINC code: MMs02851376
Type: Neutral
Formula: C19H25ClN2
SMILES:   Clc1ccc(cc1)C(NCCNCC(C)C)c1ccccc1
InChI:   InChI=1/C19H25ClN2/c1-15(2)14-21-12-13-22-19(16-6-4-3-5-7-16)17-8-10-18(20)11-9-17/h3-11,15,19,21-22H,12-14H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.876 g/mol  logS: -4.12526  SlogP: 4.3601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874336  Sterimol/B1: 3.76631  Sterimol/B2: 4.11192  Sterimol/B3: 4.72639
  Sterimol/B4: 7.34809  Sterimol/L: 17.6791 
 
 Surface and Volume Properties
  Accessible surface: 624.424  Positive charged surface: 378.359  Negative charged surface: 246.065  Volume: 335
  Hydrophobic surface: 565  Hydrophilic surface: 59.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02851377
PUBCHEM-ZINC02014933