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IBS-ZINC02099479

 MMsINC code: MMs01784623
Type: Neutral
Formula: C27H33NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(CCNCc1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C27H33NO2/c1-20(2)30-26-15-11-24(12-16-26)27(23-9-5-21(3)6-10-23)17-18-28-19-22-7-13-25(29-4)14-8-22/h5-16,20,27-28H,17-19H2,1-4H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.566 g/mol  logS: -6.02808  SlogP: 6.36902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593831  Sterimol/B1: 2.11554  Sterimol/B2: 3.28217  Sterimol/B3: 4.68373
  Sterimol/B4: 12.2035  Sterimol/L: 20.914 
 
 Surface and Volume Properties
  Accessible surface: 776.157  Positive charged surface: 533.973  Negative charged surface: 242.184  Volume: 437.375
  Hydrophobic surface: 697.783  Hydrophilic surface: 78.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01784624
IBS-ZINC02099479