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PUBCHEM-ZINC05820679

 MMsINC code: MMs03399648
Type: Ionized
Formula: C20H34NO+
SMILES:   Oc1cc(ccc1)C1(CC[NH+](C1)CCCCC)CC(C)(C)C
InChI:   InChI=1/C20H33NO/c1-5-6-7-12-21-13-11-20(16-21,15-19(2,3)4)17-9-8-10-18(22)14-17/h8-10,14,22H,5-7,11-13,15-16H2,1-4H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.498 g/mol  logS: -4.9787  SlogP: 3.545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892647  Sterimol/B1: 3.36779  Sterimol/B2: 4.05739  Sterimol/B3: 6.12304
  Sterimol/B4: 7.0319  Sterimol/L: 16.8548 
 
 Surface and Volume Properties
  Accessible surface: 603.614  Positive charged surface: 444.425  Negative charged surface: 159.189  Volume: 350.375
  Hydrophobic surface: 477.072  Hydrophilic surface: 126.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03399647
PUBCHEM-ZINC05820679