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MMsINC code: MMs00575211

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(CN1CCC(CC1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H22N2O/c1-12-7-9-19(10-8-12)11-16(20)17-13(2)18-15-6-4-3-5-14(15)17/h3-6,12,18H,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8082 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.46034	SlogP: 3.39092	Reactive groups: 0

Topological Properties
Globularity: 0.0534011	Sterimol/B1: 2.10045	Sterimol/B2: 2.90795	Sterimol/B3: 4.05534
Sterimol/B4: 8.44796	Sterimol/L: 15.7342

Surface and Volume Properties
Accessible surface: 526.551	Positive charged surface: 354.902	Negative charged surface: 166.829	Volume: 282.625
Hydrophobic surface: 452.838	Hydrophilic surface: 73.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00575212
CHEMBLOCK-ZINC04737113