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PUBCHEM-ZINC03702266

 MMsINC code: MMs03049260
Type: Neutral
Formula: C27H31NO3
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)CCNC2c1ccc(OCC(C)C)cc1
InChI:   InChI=1/C27H31NO3/c1-19(2)17-30-23-11-9-21(10-12-23)27-24-16-26(31-18-20-7-5-4-6-8-20)25(29-3)15-22(24)13-14-28-27/h4-12,15-16,19,27-28H,13-14,17-18H2,1-3H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.549 g/mol  logS: -5.72694  SlogP: 5.90597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13218  Sterimol/B1: 3.14769  Sterimol/B2: 6.05974  Sterimol/B3: 6.7359
  Sterimol/B4: 9.4668  Sterimol/L: 17.2427 
 
 Surface and Volume Properties
  Accessible surface: 757.635  Positive charged surface: 529.076  Negative charged surface: 228.558  Volume: 430.125
  Hydrophobic surface: 682.373  Hydrophilic surface: 75.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03049261
PUBCHEM-ZINC03702266