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PUBCHEM-ZINC05160591

 MMsINC code: MMs03216184
Type: Neutral
Formula: C26H29ClN2
SMILES:   Clc1ccc(cc1)C(CCN1CCN(CC1)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C26H29ClN2/c1-21-7-13-25(14-8-21)29-19-17-28(18-20-29)16-15-26(22-5-3-2-4-6-22)23-9-11-24(27)12-10-23/h2-14,26H,15-20H2,1H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.985 g/mol  logS: -6.24083  SlogP: 5.99262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959233  Sterimol/B1: 4.05855  Sterimol/B2: 4.8527  Sterimol/B3: 5.70804
  Sterimol/B4: 6.66889  Sterimol/L: 19.6226 
 
 Surface and Volume Properties
  Accessible surface: 708.94  Positive charged surface: 430.154  Negative charged surface: 278.786  Volume: 416.75
  Hydrophobic surface: 695.042  Hydrophilic surface: 13.898
 
 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


MMs03216185
PUBCHEM-ZINC05160591