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MMsINC code: MMs01869232

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O1Cc2c(COC1CNCCc1ccccc1)cccc2

InChI:

InChI=1/C18H21NO2/c1-2-6-15(7-3-1)10-11-19-12-18-20-13-16-8-4-5-9-17(16)14-21-18/h1-9,18-19H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3623 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.24316	SlogP: 3.42457	Reactive groups: 0

Topological Properties
Globularity: 0.0993079	Sterimol/B1: 3.9653	Sterimol/B2: 3.99674	Sterimol/B3: 4.05238
Sterimol/B4: 4.78421	Sterimol/L: 16.5607

Surface and Volume Properties
Accessible surface: 562.325	Positive charged surface: 378.128	Negative charged surface: 184.197	Volume: 293.625
Hydrophobic surface: 510.067	Hydrophilic surface: 52.258

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

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

MMs01869233
IBS-ZINC02471626