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NCID-ZINC06004527

 MMsINC code: MMs02515422
Type: Ionized
Formula: C24H34NO2+
SMILES:   O(CC[NH+]1CCCC1)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/p+1/t20-,21-,22+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.541 g/mol  logS: -4.95079  SlogP: 3.16927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564354  Sterimol/B1: 2.15637  Sterimol/B2: 4.2268  Sterimol/B3: 4.4212
  Sterimol/B4: 5.97612  Sterimol/L: 19.2902 
 
 Surface and Volume Properties
  Accessible surface: 652.45  Positive charged surface: 505.135  Negative charged surface: 147.314  Volume: 391.625
  Hydrophobic surface: 573.432  Hydrophilic surface: 79.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs02515421
NCID-ZINC06004527