MMsINC Database Search


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MMsINC code: MMs00833578

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(N1CCCCC1)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C16H20N2O/c1-11-12(2)17-15-7-6-13(10-14(11)15)16(19)18-8-4-3-5-9-18/h6-7,10,17H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3383 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -2.94293	SlogP: 3.41084	Reactive groups: 0

Topological Properties
Globularity: 0.0759882	Sterimol/B1: 2.1421	Sterimol/B2: 2.49616	Sterimol/B3: 4.32876
Sterimol/B4: 7.0975	Sterimol/L: 14.7152

Surface and Volume Properties
Accessible surface: 496.567	Positive charged surface: 338.581	Negative charged surface: 153.666	Volume: 265
Hydrophobic surface: 434.111	Hydrophilic surface: 62.456

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