MMsINC Database Search


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MMsINC code: MMs00852771

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O1CCCC1CNC(=O)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C16H20N2O2/c1-18-11-12(14-6-2-3-7-15(14)18)9-16(19)17-10-13-5-4-8-20-13/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8394 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.47141	SlogP: 2.37517	Reactive groups: 0

Topological Properties
Globularity: 0.0514498	Sterimol/B1: 2.40262	Sterimol/B2: 2.8398	Sterimol/B3: 4.13086
Sterimol/B4: 7.71099	Sterimol/L: 16.1267

Surface and Volume Properties
Accessible surface: 544.837	Positive charged surface: 401.329	Negative charged surface: 140.143	Volume: 277.25
Hydrophobic surface: 480.466	Hydrophilic surface: 64.371

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