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ENAMINE-ZINC03392370

 MMsINC code: MMs01414411
Type: Ionized
Formula: C20H31N2O2+
SMILES:   O1CC[NH+](CC1)C(C(NC(=O)CC1CCCC1)C)c1ccccc1
InChI:   InChI=1/C20H30N2O2/c1-16(21-19(23)15-17-7-5-6-8-17)20(18-9-3-2-4-10-18)22-11-13-24-14-12-22/h2-4,9-10,16-17,20H,5-8,11-15H2,1H3,(H,21,23)/p+1/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.48 g/mol  logS: -4.19117  SlogP: 1.8233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995477  Sterimol/B1: 2.19641  Sterimol/B2: 2.6371  Sterimol/B3: 5.10168
  Sterimol/B4: 8.99329  Sterimol/L: 16.8907 
 
 Surface and Volume Properties
  Accessible surface: 611.165  Positive charged surface: 476.418  Negative charged surface: 134.747  Volume: 356.125
  Hydrophobic surface: 543.442  Hydrophilic surface: 67.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01414410
ENAMINE-ZINC03392370