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PUBCHEM-ZINC01853798

 MMsINC code: MMs02827271
Type: Ionized
Formula: C19H32NO2+
SMILES:   O(C(=O)C(CCCC)c1ccccc1)CCC[NH+](CC)CC
InChI:   InChI=1/C19H31NO2/c1-4-7-14-18(17-12-9-8-10-13-17)19(21)22-16-11-15-20(5-2)6-3/h8-10,12-13,18H,4-7,11,14-16H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.47 g/mol  logS: -4.3052  SlogP: 2.8184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889312  Sterimol/B1: 3.12371  Sterimol/B2: 4.15345  Sterimol/B3: 4.46947
  Sterimol/B4: 7.11937  Sterimol/L: 18.1951 
 
 Surface and Volume Properties
  Accessible surface: 662.941  Positive charged surface: 493.771  Negative charged surface: 169.17  Volume: 350.125
  Hydrophobic surface: 551.784  Hydrophilic surface: 111.157
 
 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:


MMs02827270
PUBCHEM-ZINC01853798