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IBS-ZINC01812298

 MMsINC code: MMs01776358
Type: Neutral
Formula: C23H29NO2
SMILES:   O(C(c1ccccc1)c1ccccc1)CCOCC#CCN(CC)CC
InChI:   InChI=1/C23H29NO2/c1-3-24(4-2)17-11-12-18-25-19-20-26-23(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,23H,3-4,17-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.49 g/mol  logS: -4.89217  SlogP: 4.24991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737797  Sterimol/B1: 2.41236  Sterimol/B2: 5.5511  Sterimol/B3: 5.65191
  Sterimol/B4: 6.30613  Sterimol/L: 19.4296 
 
 Surface and Volume Properties
  Accessible surface: 722.264  Positive charged surface: 488.084  Negative charged surface: 234.179  Volume: 381.75
  Hydrophobic surface: 624.063  Hydrophilic surface: 98.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01776359
IBS-ZINC01812298