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PUBCHEM-ZINC02014932

 MMsINC code: MMs02851374
Type: Neutral
Formula: C21H27ClN2
SMILES:   Clc1ccc(cc1)C(NCCNC1CCCCC1)c1ccccc1
InChI:   InChI=1/C21H27ClN2/c22-19-13-11-18(12-14-19)21(17-7-3-1-4-8-17)24-16-15-23-20-9-5-2-6-10-20/h1,3-4,7-8,11-14,20-21,23-24H,2,5-6,9-10,15-16H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.914 g/mol  logS: -4.86565  SlogP: 5.0368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958252  Sterimol/B1: 2.50657  Sterimol/B2: 3.81746  Sterimol/B3: 4.07522
  Sterimol/B4: 9.74658  Sterimol/L: 17.7561 
 
 Surface and Volume Properties
  Accessible surface: 655.337  Positive charged surface: 405.622  Negative charged surface: 249.715  Volume: 358.5
  Hydrophobic surface: 633.456  Hydrophilic surface: 21.881
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02851375
PUBCHEM-ZINC02014932