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CHEMDIV-ZINC03648938

 MMsINC code: MMs00913896
Type: Ionized
Formula: C22H33N2O+
SMILES:   OC(Cn1c2CCCCc2c2cc(ccc12)C)C[NH+]1CCCCC1C
InChI:   InChI=1/C22H32N2O/c1-16-10-11-22-20(13-16)19-8-3-4-9-21(19)24(22)15-18(25)14-23-12-6-5-7-17(23)2/h10-11,13,17-18,25H,3-9,12,14-15H2,1-2H3/p+1/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.519 g/mol  logS: -3.88384  SlogP: 2.91306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10076  Sterimol/B1: 2.36593  Sterimol/B2: 3.36257  Sterimol/B3: 4.90791
  Sterimol/B4: 10.2456  Sterimol/L: 14.9489 
 
 Surface and Volume Properties
  Accessible surface: 631.405  Positive charged surface: 493.453  Negative charged surface: 133.33  Volume: 372.125
  Hydrophobic surface: 582.217  Hydrophilic surface: 49.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00913895
CHEMDIV-ZINC03648938