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CHEMDIV-ZINC04143647

 MMsINC code: MMs00929203
Type: Neutral
Formula: C23H31NO
SMILES:   OC1(C(C)C)C(C)C(N(C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H31NO/c1-16(2)23(25)17(3)21(19-12-8-6-9-13-19)24(5)22(18(23)4)20-14-10-7-11-15-20/h6-18,21-22,25H,1-5H3/t17-,18-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=256.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.507 g/mol  logS: -4.50836  SlogP: 5.2647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24972  Sterimol/B1: 3.20154  Sterimol/B2: 3.57513  Sterimol/B3: 4.66448
  Sterimol/B4: 8.16135  Sterimol/L: 13.3524 
 
 Surface and Volume Properties
  Accessible surface: 548.706  Positive charged surface: 355.105  Negative charged surface: 193.601  Volume: 353.875
  Hydrophobic surface: 476.042  Hydrophilic surface: 72.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00929204
CHEMDIV-ZINC04143647