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PUBCHEM-ZINC05972868

 MMsINC code: MMs03468398
Type: Ionized
Formula: C19H32NO2+
SMILES:   O(C(=O)C(CC)c1ccccc1)CC[NH2+]C(CCC)CCC
InChI:   InChI=1/C19H31NO2/c1-4-10-17(11-5-2)20-14-15-22-19(21)18(6-3)16-12-8-7-9-13-16/h7-9,12-13,17-18,20H,4-6,10-11,14-15H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.47 g/mol  logS: -4.37602  SlogP: 3.2556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945961  Sterimol/B1: 3.63446  Sterimol/B2: 3.63526  Sterimol/B3: 5.46821
  Sterimol/B4: 6.97305  Sterimol/L: 18.2759 
 
 Surface and Volume Properties
  Accessible surface: 650.341  Positive charged surface: 475.755  Negative charged surface: 174.586  Volume: 350.5
  Hydrophobic surface: 540.823  Hydrophilic surface: 109.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03468397
PUBCHEM-ZINC05972868