MMsINC Database Search


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MMsINC code: MMs00063478

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

Oc1ccc2c(cccc2)c1C[NH+]1CCCCCC1

InChI:

InChI=1/C17H21NO/c19-17-10-9-14-7-3-4-8-15(14)16(17)13-18-11-5-1-2-6-12-18/h3-4,7-10,19H,1-2,5-6,11-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8459 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.70379	SlogP: 2.7707	Reactive groups: 0

Topological Properties
Globularity: 0.20161	Sterimol/B1: 2.61085	Sterimol/B2: 3.82477	Sterimol/B3: 4.18988
Sterimol/B4: 7.96903	Sterimol/L: 12.461

Surface and Volume Properties
Accessible surface: 484.377	Positive charged surface: 341.426	Negative charged surface: 135.659	Volume: 277.25
Hydrophobic surface: 434.267	Hydrophilic surface: 50.11

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00063477
ASINEX-ZINC00044069