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MMsINC code: MMs00279121

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

Oc1ccc(cc1)C(NCCCO)c1ccccc1

InChI:

InChI=1/C16H19NO2/c18-12-4-11-17-16(13-5-2-1-3-6-13)14-7-9-15(19)10-8-14/h1-3,5-10,16-19H,4,11-12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1221 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -2.53056	SlogP: 2.5491	Reactive groups: 0

Topological Properties
Globularity: 0.171796	Sterimol/B1: 2.52772	Sterimol/B2: 3.49282	Sterimol/B3: 4.33415
Sterimol/B4: 8.32381	Sterimol/L: 14.9723

Surface and Volume Properties
Accessible surface: 520.225	Positive charged surface: 339.845	Negative charged surface: 180.379	Volume: 267.875
Hydrophobic surface: 406.736	Hydrophilic surface: 113.489

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

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Ions/Tautomers related molecules

MMs00279122
ASINEX-ZINC02842759