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PUBCHEM-ZINC05314589

 MMsINC code: MMs03237780
Type: Neutral
Formula: C25H35ClN2
SMILES:   Clc1ccc(cc1)C1CCc2c(N(C1)CCCN(C(C)C)C(C)C)cccc2
InChI:   InChI=1/C25H35ClN2/c1-19(2)28(20(3)4)17-7-16-27-18-23(21-12-14-24(26)15-13-21)11-10-22-8-5-6-9-25(22)27/h5-6,8-9,12-15,19-20,23H,7,10-11,16-18H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.022 g/mol  logS: -5.54465  SlogP: 6.38527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118907  Sterimol/B1: 2.68998  Sterimol/B2: 5.28241  Sterimol/B3: 6.47063
  Sterimol/B4: 8.36849  Sterimol/L: 15.0978 
 
 Surface and Volume Properties
  Accessible surface: 696.013  Positive charged surface: 425.573  Negative charged surface: 270.439  Volume: 419.5
  Hydrophobic surface: 625.636  Hydrophilic surface: 70.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03237781
PUBCHEM-ZINC05314589