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ENAMINE-ZINC02654647

 MMsINC code: MMs01277930
Type: Ionized
Formula: C19H26N3O+
SMILES:   O=C(N1CCC[NH+](CC1)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C19H25N3O/c1-21-9-4-10-22(12-11-21)19(23)14-7-8-18-16(13-14)15-5-2-3-6-17(15)20-18/h7-8,13,20H,2-6,9-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.437 g/mol  logS: -3.02784  SlogP: 1.40724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075811  Sterimol/B1: 2.36527  Sterimol/B2: 3.95208  Sterimol/B3: 4.5505
  Sterimol/B4: 7.58321  Sterimol/L: 16.1811 
 
 Surface and Volume Properties
  Accessible surface: 575.755  Positive charged surface: 468.888  Negative charged surface: 101.033  Volume: 324.875
  Hydrophobic surface: 475.865  Hydrophilic surface: 99.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01277929
ENAMINE-ZINC02654647