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NCID-ZINC06004527

 MMsINC code: MMs02515421
Type: Neutral
Formula: C24H33NO2
SMILES:   O(CCN1CCCC1)c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C24H33NO2/c1-24-11-10-20-19-7-5-18(27-15-14-25-12-2-3-13-25)16-17(19)4-6-21(20)22(24)8-9-23(24)26/h5,7,16,20-22H,2-4,6,8-15H2,1H3/t20-,21-,22+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -4.97518  SlogP: 4.58637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577947  Sterimol/B1: 2.29687  Sterimol/B2: 4.17664  Sterimol/B3: 4.35414
  Sterimol/B4: 5.89103  Sterimol/L: 18.8696 
 
 Surface and Volume Properties
  Accessible surface: 634.408  Positive charged surface: 480.912  Negative charged surface: 153.496  Volume: 380.5
  Hydrophobic surface: 576.283  Hydrophilic surface: 58.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02515422
NCID-ZINC06004527