MMsINC Database Search


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MMsINC code: MMs02257561

Type: Ionized
Formula: C₁₇H₂₇N₂O₂+

SMILES:

OCCCC[NH+](CCc1c2c([nH]c1)cccc2)CCCO

InChI:

InChI=1/C17H26N2O2/c20-12-4-3-9-19(10-5-13-21)11-8-15-14-18-17-7-2-1-6-16(15)17/h1-2,6-7,14,18,20-21H,3-5,8-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.904 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -1.78354	SlogP: 0.75017	Reactive groups: 0

Topological Properties
Globularity: 0.0836399	Sterimol/B1: 2.22696	Sterimol/B2: 4.56042	Sterimol/B3: 5.63456
Sterimol/B4: 7.30537	Sterimol/L: 14.9784

Surface and Volume Properties
Accessible surface: 598.545	Positive charged surface: 437.602	Negative charged surface: 156.312	Volume: 312.625
Hydrophobic surface: 439.378	Hydrophilic surface: 159.167

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:

MMs02257560
NCID-ZINC01605329