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ENAMINE-ZINC03305598

 MMsINC code: MMs01360913
Type: Ionized
Formula: C17H29N2O+
SMILES:   OC(CNCC1([NH+](C)C)CCCCC1)c1ccccc1
InChI:   InChI=1/C17H28N2O/c1-19(2)17(11-7-4-8-12-17)14-18-13-16(20)15-9-5-3-6-10-15/h3,5-6,9-10,16,18,20H,4,7-8,11-14H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.432 g/mol  logS: -2.26748  SlogP: 1.2525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1055  Sterimol/B1: 2.41441  Sterimol/B2: 2.58756  Sterimol/B3: 4.90226
  Sterimol/B4: 7.13045  Sterimol/L: 15.7474 
 
 Surface and Volume Properties
  Accessible surface: 558.261  Positive charged surface: 433.911  Negative charged surface: 124.351  Volume: 309.5
  Hydrophobic surface: 480.84  Hydrophilic surface: 77.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01360912
ENAMINE-ZINC03305598