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MMsINC code: MMs01902236

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

O=C(C[NH+]1CC(CC(C1)C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H22N2O/c1-12-7-13(2)10-19(9-12)11-17(20)15-8-18-16-6-4-3-5-14(15)16/h3-6,8,12-13,18H,7,9-11H2,1-2H3/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3026 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -3.01088	SlogP: 1.9114	Reactive groups: 0

Topological Properties
Globularity: 0.0586742	Sterimol/B1: 2.12889	Sterimol/B2: 3.35575	Sterimol/B3: 3.73167
Sterimol/B4: 6.76151	Sterimol/L: 16.2125

Surface and Volume Properties
Accessible surface: 531.047	Positive charged surface: 365.649	Negative charged surface: 159.547	Volume: 289.125
Hydrophobic surface: 419.38	Hydrophilic surface: 111.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01902235
IBS-ZINC04860311