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MMsINC code: MMs01901179

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(CN1CCC(CC1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H20N2O/c1-12-6-8-18(9-7-12)11-16(19)14-10-17-15-5-3-2-4-13(14)15/h2-5,10,12,17H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3258 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.14695	SlogP: 3.0825	Reactive groups: 0

Topological Properties
Globularity: 0.0321609	Sterimol/B1: 3.17179	Sterimol/B2: 3.25964	Sterimol/B3: 3.54103
Sterimol/B4: 5.31358	Sterimol/L: 16.329

Surface and Volume Properties
Accessible surface: 503.486	Positive charged surface: 342.516	Negative charged surface: 155.308	Volume: 265.875
Hydrophobic surface: 414.068	Hydrophilic surface: 89.418

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

MMs01901180
IBS-ZINC04844331