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MAYBRIDGE-ZINC04322129

 MMsINC code: MMs02165435
Type: Neutral
Formula: C23H31NO
SMILES:   O1CCN(Cc2c(C)c(C)c(C)c(C)c2C)C(C)C1c1ccccc1
InChI:   InChI=1/C23H31NO/c1-15-16(2)18(4)22(19(5)17(15)3)14-24-12-13-25-23(20(24)6)21-10-8-7-9-11-21/h7-11,20,23H,12-14H2,1-6H3/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.507 g/mol  logS: -6.01252  SlogP: 5.5526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673116  Sterimol/B1: 3.50541  Sterimol/B2: 3.9153  Sterimol/B3: 4.70895
  Sterimol/B4: 4.85806  Sterimol/L: 17.4476 
 
 Surface and Volume Properties
  Accessible surface: 594.272  Positive charged surface: 387.175  Negative charged surface: 207.097  Volume: 366.125
  Hydrophobic surface: 567.924  Hydrophilic surface: 26.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02165436
MAYBRIDGE-ZINC04322129