MMsINC Database Search


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MMsINC code: MMs02326752

Type: Ionized
Formula: C₁₃H₂₂N₃O+

SMILES:

O=C(Nc1ccccc1C)NCCC[NH+](C)C

InChI:

InChI=1/C13H21N3O/c1-11-7-4-5-8-12(11)15-13(17)14-9-6-10-16(2)3/h4-5,7-8H,6,9-10H2,1-3H3,(H2,14,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5258 kcal/mol

Physical Properties
Molecular Weight: 236.339 g/mol	logS: -1.66393	SlogP: 0.65112	Reactive groups: 0

Topological Properties
Globularity: 0.0208474	Sterimol/B1: 2.14418	Sterimol/B2: 2.75054	Sterimol/B3: 3.37406
Sterimol/B4: 6.61608	Sterimol/L: 17.4071

Surface and Volume Properties
Accessible surface: 521.568	Positive charged surface: 401.178	Negative charged surface: 120.39	Volume: 259.75
Hydrophobic surface: 404.889	Hydrophilic surface: 116.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02326751
NCID-ZINC01695917