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PUBCHEM-ZINC03687169

 MMsINC code: MMs03041878
Type: Neutral
Formula: C23H29ClN2O2
SMILES:   Clc1cc(c2[nH]c(-c3cc(OCC)c(OCC)cc3)c(c2c1)CCCCN)C
InChI:   InChI=1/C23H29ClN2O2/c1-4-27-20-10-9-16(13-21(20)28-5-2)23-18(8-6-7-11-25)19-14-17(24)12-15(3)22(19)26-23/h9-10,12-14,26H,4-8,11,25H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.95 g/mol  logS: -5.84983  SlogP: 5.87549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184073  Sterimol/B1: 2.6109  Sterimol/B2: 6.64951  Sterimol/B3: 6.6667
  Sterimol/B4: 7.19754  Sterimol/L: 17.8749 
 
 Surface and Volume Properties
  Accessible surface: 741.612  Positive charged surface: 489.851  Negative charged surface: 246.524  Volume: 401.125
  Hydrophobic surface: 601.063  Hydrophilic surface: 140.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041879
PUBCHEM-ZINC03687169