MMsINC Database Search


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MMsINC code: MMs00111767

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O1c2c(OCC1CNCc1ccccc1)cccc2

InChI:

InChI=1/C16H17NO2/c1-2-6-13(7-3-1)10-17-11-14-12-18-15-8-4-5-9-16(15)19-14/h1-9,14,17H,10-12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0976 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.16932	SlogP: 2.8826	Reactive groups: 0

Topological Properties
Globularity: 0.0567431	Sterimol/B1: 3.11011	Sterimol/B2: 3.42893	Sterimol/B3: 3.92283
Sterimol/B4: 6.06853	Sterimol/L: 15.7601

Surface and Volume Properties
Accessible surface: 520.23	Positive charged surface: 333.826	Negative charged surface: 186.404	Volume: 259.125
Hydrophobic surface: 484.583	Hydrophilic surface: 35.647

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00111768
ASINEX-ZINC00295008