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MMsINC code: MMs00274721

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O1CCCC1CNCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H18N2O/c1-2-6-14-13(5-1)11(9-16-14)8-15-10-12-4-3-7-17-12/h1-2,5-6,9,12,15-16H,3-4,7-8,10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8609 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.1103	SlogP: 2.7029	Reactive groups: 0

Topological Properties
Globularity: 0.0839181	Sterimol/B1: 2.55222	Sterimol/B2: 3.54478	Sterimol/B3: 3.86181
Sterimol/B4: 6.73716	Sterimol/L: 14.6454

Surface and Volume Properties
Accessible surface: 488.7	Positive charged surface: 341.13	Negative charged surface: 142.574	Volume: 239.625
Hydrophobic surface: 409.619	Hydrophilic surface: 79.081

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

MMs00274722
ASINEX-ZINC02554123