MMsINC Database Search


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MMsINC code: MMs02329493

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

OCC[NH+](CCc1c2c([nH]c1)cccc2)CCO

InChI:

InChI=1/C14H20N2O2/c17-9-7-16(8-10-18)6-5-12-11-15-14-4-2-1-3-13(12)14/h1-4,11,15,17-18H,5-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5921 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -1.17823	SlogP: -0.42013	Reactive groups: 0

Topological Properties
Globularity: 0.149151	Sterimol/B1: 2.80118	Sterimol/B2: 3.00765	Sterimol/B3: 5.00854
Sterimol/B4: 5.82248	Sterimol/L: 13.2579

Surface and Volume Properties
Accessible surface: 501.497	Positive charged surface: 376.125	Negative charged surface: 120.167	Volume: 259.625
Hydrophobic surface: 362.17	Hydrophilic surface: 139.327

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02329492
NCID-ZINC01699321