MMsINC Database Search


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MMsINC code: MMs00834516

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

Oc1c2cc(ccc2nc(C)c1C[NH+]1CCCCC1)C

InChI:

InChI=1/C17H22N2O/c1-12-6-7-16-14(10-12)17(20)15(13(2)18-16)11-19-8-4-3-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7165 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -2.99999	SlogP: 2.39244	Reactive groups: 0

Topological Properties
Globularity: 0.0838632	Sterimol/B1: 2.53434	Sterimol/B2: 3.57599	Sterimol/B3: 3.67574
Sterimol/B4: 7.16927	Sterimol/L: 15.4428

Surface and Volume Properties
Accessible surface: 519.717	Positive charged surface: 379.579	Negative charged surface: 135.237	Volume: 287.625
Hydrophobic surface: 461.076	Hydrophilic surface: 58.641

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00834515
CHEMDIV-ZINC00139810