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CHEMBRIDGE-ZINC04978773

 MMsINC code: MMs00817450
Type: Neutral
Formula: C17H27ClN2O
SMILES:   Clc1cc(ccc1OCCN1CCNCC1)C(CC)(C)C
InChI:   InChI=1/C17H27ClN2O/c1-4-17(2,3)14-5-6-16(15(18)13-14)21-12-11-20-9-7-19-8-10-20/h5-6,13,19H,4,7-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.869 g/mol  logS: -4.51802  SlogP: 3.3116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740818  Sterimol/B1: 2.80948  Sterimol/B2: 4.08341  Sterimol/B3: 4.34681
  Sterimol/B4: 5.17261  Sterimol/L: 16.5788 
 
 Surface and Volume Properties
  Accessible surface: 583.043  Positive charged surface: 421.724  Negative charged surface: 161.319  Volume: 319.125
  Hydrophobic surface: 496.451  Hydrophilic surface: 86.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00817451
CHEMBRIDGE-ZINC04978773