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MMsINC code: MMs02354146

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

OC(C(NCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H19NO/c1-2-17-15(13-9-5-3-6-10-13)16(18)14-11-7-4-8-12-14/h3-12,15-18H,2H2,1H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9955 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.01795	SlogP: 3.2618	Reactive groups: 0

Topological Properties
Globularity: 0.169701	Sterimol/B1: 2.18138	Sterimol/B2: 2.86547	Sterimol/B3: 4.3404
Sterimol/B4: 7.60562	Sterimol/L: 14.2535

Surface and Volume Properties
Accessible surface: 480.828	Positive charged surface: 297.027	Negative charged surface: 183.801	Volume: 261.125
Hydrophobic surface: 426.858	Hydrophilic surface: 53.97

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

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Ions/Tautomers related molecules

MMs02354147
NCID-ZINC01731233