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PUBCHEM-ZINC05160594

 MMsINC code: MMs03216187
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.788 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: 0.0661522  Sterimol/B1: 3.36125  Sterimol/B2: 4.43864  Sterimol/B3: 6.11935
  Sterimol/B4: 6.55268  Sterimol/L: 19.5005 
 
 Surface and Volume Properties
  Accessible surface: 719.308  Positive charged surface: 432.137  Negative charged surface: 287.171  Volume: 417.625
  Hydrophobic surface: 705.511  Hydrophilic surface: 13.797
 
 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


MMs03216188
PUBCHEM-ZINC05160594