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PUBCHEM-ZINC05998300

 MMsINC code: MMs03482340
Type: Ionized
Formula: C18H28NO2+
SMILES:   O(C)C1CCCC([NH+]2CCC(CC2)c2ccccc2)C1O
InChI:   InChI=1/C18H27NO2/c1-21-17-9-5-8-16(18(17)20)19-12-10-15(11-13-19)14-6-3-2-4-7-14/h2-4,6-7,15-18,20H,5,8-13H2,1H3/p+1/t16-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.427 g/mol  logS: -2.4146  SlogP: 1.3773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582535  Sterimol/B1: 2.44804  Sterimol/B2: 3.43709  Sterimol/B3: 3.98635
  Sterimol/B4: 6.20465  Sterimol/L: 17.3968 
 
 Surface and Volume Properties
  Accessible surface: 553.772  Positive charged surface: 429.461  Negative charged surface: 124.31  Volume: 313.875
  Hydrophobic surface: 501.801  Hydrophilic surface: 51.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03482339
PUBCHEM-ZINC05998300