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PUBCHEM-ZINC06204405

 MMsINC code: MMs03611999
Type: Neutral
Formula: C27H29NO2
SMILES:   O(C)c1ccc2c(cccc2)c1CN(Cc1c2c(ccc1OC)cccc2)CCC
InChI:   InChI=1/C27H29NO2/c1-4-17-28(18-24-22-11-7-5-9-20(22)13-15-26(24)29-2)19-25-23-12-8-6-10-21(23)14-16-27(25)30-3/h5-16H,4,17-19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.534 g/mol  logS: -7.40973  SlogP: 6.9552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332876  Sterimol/B1: 2.46584  Sterimol/B2: 5.03665  Sterimol/B3: 5.43696
  Sterimol/B4: 8.87344  Sterimol/L: 15.0709 
 
 Surface and Volume Properties
  Accessible surface: 655.463  Positive charged surface: 451.687  Negative charged surface: 191.977  Volume: 414.375
  Hydrophobic surface: 623.035  Hydrophilic surface: 32.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03612000
PUBCHEM-ZINC06204405