MMsINC Database Search


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MMsINC code: MMs01696209

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O1CCCC1CNC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C16H20N2O2/c1-10-11(2)18-15-6-5-12(8-14(10)15)16(19)17-9-13-4-3-7-20-13/h5-6,8,13,18H,3-4,7,9H2,1-2H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5643 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.98979	SlogP: 2.69354	Reactive groups: 0

Topological Properties
Globularity: 0.0189243	Sterimol/B1: 2.0973	Sterimol/B2: 2.9999	Sterimol/B3: 3.23411
Sterimol/B4: 6.39729	Sterimol/L: 17.4932

Surface and Volume Properties
Accessible surface: 541.578	Positive charged surface: 368.532	Negative charged surface: 167.24	Volume: 276.875
Hydrophobic surface: 459.353	Hydrophilic surface: 82.225

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: no related molecules available.