MMsINC Database Search


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MMsINC code: MMs03798921

Type: Ionized
Formula: C₁₄H₂₀N₃O+

SMILES:

OCC[NH+](Cc1cn[nH]c1-c1ccccc1)CC

InChI:

InChI=1/C14H19N3O/c1-2-17(8-9-18)11-13-10-15-16-14(13)12-6-4-3-5-7-12/h3-7,10,18H,2,8-9,11H2,1H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2346 kcal/mol

Physical Properties
Molecular Weight: 246.334 g/mol	logS: -2.18783	SlogP: 0.7402	Reactive groups: 0

Topological Properties
Globularity: 0.442748	Sterimol/B1: 2.45199	Sterimol/B2: 2.51194	Sterimol/B3: 5.58757
Sterimol/B4: 8.40666	Sterimol/L: 11.0214

Surface and Volume Properties
Accessible surface: 460.014	Positive charged surface: 354.485	Negative charged surface: 105.529	Volume: 258.75
Hydrophobic surface: 342.664	Hydrophilic surface: 117.35

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs03798920
PUBCHEM-ZINC06564569