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PUBCHEM-ZINC02117872

 MMsINC code: MMs02873612
Type: Neutral
Formula: C29H31NO
SMILES:   OC1(C#Cc2ccccc2)C(CCC)C(NC(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C29H31NO/c1-3-13-26-28(25-18-11-6-12-19-25)30-27(24-16-9-5-10-17-24)22(2)29(26,31)21-20-23-14-7-4-8-15-23/h4-12,14-19,22,26-28,30-31H,3,13H2,1-2H3/t22-,26-,27-,28+,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.573 g/mol  logS: -7.37324  SlogP: 6.09841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204306  Sterimol/B1: 2.23314  Sterimol/B2: 2.66529  Sterimol/B3: 6.48759
  Sterimol/B4: 10.5262  Sterimol/L: 16.1975 
 
 Surface and Volume Properties
  Accessible surface: 695.068  Positive charged surface: 416.001  Negative charged surface: 279.067  Volume: 430.875
  Hydrophobic surface: 617.745  Hydrophilic surface: 77.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02873613
PUBCHEM-ZINC02117872