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MMsINC code: MMs03458926

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

OC1n2c3C4[NH+](CCc3c3c2cccc3)CC=CC4(C1)CC

InChI:

InChI=1/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-7,9,16,18,22H,2,8,10-12H2,1H3/p+1/t16-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2901 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -2.90957	SlogP: 2.17517	Reactive groups: 0

Topological Properties
Globularity: 0.144133	Sterimol/B1: 3.09398	Sterimol/B2: 3.81717	Sterimol/B3: 4.90731
Sterimol/B4: 6.71094	Sterimol/L: 14.4016

Surface and Volume Properties
Accessible surface: 498.709	Positive charged surface: 361.396	Negative charged surface: 132.32	Volume: 302.875
Hydrophobic surface: 402.55	Hydrophilic surface: 96.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03458925
PUBCHEM-ZINC05955152