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PUBCHEM-ZINC05031957

 MMsINC code: MMs03190913
Type: Neutral
Formula: C24H29NO
SMILES:   o1c(ccc1C)C(CCN(Cc1ccccc1)CCc1ccccc1)C
InChI:   InChI=1/C24H29NO/c1-20(24-14-13-21(2)26-24)15-17-25(19-23-11-7-4-8-12-23)18-16-22-9-5-3-6-10-22/h3-14,20H,15-19H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.502 g/mol  logS: -5.38357  SlogP: 6.09289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748155  Sterimol/B1: 2.43372  Sterimol/B2: 4.74254  Sterimol/B3: 5.59455
  Sterimol/B4: 6.98803  Sterimol/L: 18.8582 
 
 Surface and Volume Properties
  Accessible surface: 652.36  Positive charged surface: 398.428  Negative charged surface: 253.931  Volume: 378.5
  Hydrophobic surface: 621.394  Hydrophilic surface: 30.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03190914
PUBCHEM-ZINC05031957