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MMsINC code: MMs03466768

Type: Ionized
Formula: C₁₇H₂₀NO+

SMILES:

Oc1cc2c(CC[NH+](CC2c2ccccc2)C)cc1

InChI:

InChI=1/C17H19NO/c1-18-10-9-14-7-8-15(19)11-16(14)17(12-18)13-5-3-2-4-6-13/h2-8,11,17,19H,9-10,12H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8879 kcal/mol

Physical Properties
Molecular Weight: 254.353 g/mol	logS: -2.75779	SlogP: 1.59487	Reactive groups: 0

Topological Properties
Globularity: 0.160075	Sterimol/B1: 2.35265	Sterimol/B2: 3.54808	Sterimol/B3: 4.03951
Sterimol/B4: 9.13924	Sterimol/L: 12.1861

Surface and Volume Properties
Accessible surface: 488.02	Positive charged surface: 342.514	Negative charged surface: 145.506	Volume: 272.375
Hydrophobic surface: 395.354	Hydrophilic surface: 92.666

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

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:

MMs03466767
PUBCHEM-ZINC05966958