MMsINC Database Search


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MMsINC code: MMs02215182

Type: Neutral
Formula: C₁₇H₁₈NO+

SMILES:

o1c2c([n+](CCC)c1C)cc(cc2)-c1ccccc1

InChI:

InChI=1/C17H18NO/c1-3-11-18-13(2)19-17-10-9-15(12-16(17)18)14-7-5-4-6-8-14/h4-10,12H,3,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8288 kcal/mol

Physical Properties
Molecular Weight: 252.337 g/mol	logS: -4.83216	SlogP: 4.37212	Reactive groups: 0

Topological Properties
Globularity: 0.0299105	Sterimol/B1: 2.04576	Sterimol/B2: 2.42737	Sterimol/B3: 3.27666
Sterimol/B4: 8.39033	Sterimol/L: 13.999

Surface and Volume Properties
Accessible surface: 496.643	Positive charged surface: 297.772	Negative charged surface: 189.331	Volume: 264.375
Hydrophobic surface: 440.988	Hydrophilic surface: 55.655

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules: no related molecules available.