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MMsINC code: MMs01561393

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O1C(CN(CC1C)CC(=O)c1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C17H22N2O2/c1-11-8-19(9-12(2)21-11)10-16(20)17-13(3)18-15-7-5-4-6-14(15)17/h4-7,11-12,18H,8-10H2,1-3H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5995 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.13687	SlogP: 2.76822	Reactive groups: 0

Topological Properties
Globularity: 0.0704961	Sterimol/B1: 2.3813	Sterimol/B2: 2.55737	Sterimol/B3: 4.2517
Sterimol/B4: 7.52738	Sterimol/L: 15.4782

Surface and Volume Properties
Accessible surface: 543.907	Positive charged surface: 360.159	Negative charged surface: 178.809	Volume: 291.625
Hydrophobic surface: 437.312	Hydrophilic surface: 106.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.