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IBS-ZINC02238576

 MMsINC code: MMs01812559
Type: Neutral
Formula: C24H33NO
SMILES:   O1CCC(CC1C(C)C)(CCNCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H33NO/c1-19(2)23-17-24(14-16-26-23,22-11-9-20(3)10-12-22)13-15-25-18-21-7-5-4-6-8-21/h4-12,19,23,25H,13-18H2,1-3H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.534 g/mol  logS: -4.80533  SlogP: 5.51412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118738  Sterimol/B1: 1.99004  Sterimol/B2: 4.07304  Sterimol/B3: 4.89645
  Sterimol/B4: 9.50191  Sterimol/L: 18.2073 
 
 Surface and Volume Properties
  Accessible surface: 675.703  Positive charged surface: 466.9  Negative charged surface: 208.803  Volume: 385.75
  Hydrophobic surface: 609.593  Hydrophilic surface: 66.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01812560
IBS-ZINC02238576