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NCID-ZINC01623025

 MMsINC code: MMs02270539
Type: Ionized
Formula: C18H26N3O+
SMILES:   O=C1N(CCc2c1n(c1c2cccc1)C)CCCC[NH+](C)C
InChI:   InChI=1/C18H25N3O/c1-19(2)11-6-7-12-21-13-10-15-14-8-4-5-9-16(14)20(3)17(15)18(21)22/h4-5,8-9H,6-7,10-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.426 g/mol  logS: -2.22276  SlogP: 1.46047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559661  Sterimol/B1: 1.97918  Sterimol/B2: 2.83385  Sterimol/B3: 4.52564
  Sterimol/B4: 7.13304  Sterimol/L: 18.3022 
 
 Surface and Volume Properties
  Accessible surface: 590.503  Positive charged surface: 475.893  Negative charged surface: 109.522  Volume: 318.875
  Hydrophobic surface: 502.528  Hydrophilic surface: 87.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02270538
NCID-ZINC01623025