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PUBCHEM-ZINC02919420

 MMsINC code: MMs02959579
Type: Neutral
Formula: C23H29NO
SMILES:   OC1(CC(NC(C1C)c1ccc(cc1)C)c1ccc(cc1)C)CC=C
InChI:   InChI=1/C23H29NO/c1-5-14-23(25)15-21(19-10-6-16(2)7-11-19)24-22(18(23)4)20-12-8-17(3)9-13-20/h5-13,18,21-22,24-25H,1,14-15H2,2-4H3/t18-,21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.491 g/mol  logS: -5.08433  SlogP: 5.21344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883915  Sterimol/B1: 2.27154  Sterimol/B2: 3.16014  Sterimol/B3: 3.89869
  Sterimol/B4: 10.5242  Sterimol/L: 16.3192 
 
 Surface and Volume Properties
  Accessible surface: 619.518  Positive charged surface: 365.472  Negative charged surface: 254.046  Volume: 361.625
  Hydrophobic surface: 523.883  Hydrophilic surface: 95.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02959580
PUBCHEM-ZINC02919420