MMsINC Database Search


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MMsINC code: MMs03678790

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

OC1CCN(CC1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C16H18N2O2/c19-13-8-10-18(11-9-13)16(20)17-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13,19H,8-11H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3615 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.54992	SlogP: 2.8284	Reactive groups: 0

Topological Properties
Globularity: 0.0349736	Sterimol/B1: 3.09945	Sterimol/B2: 3.18006	Sterimol/B3: 3.28216
Sterimol/B4: 6.90741	Sterimol/L: 14.9914

Surface and Volume Properties
Accessible surface: 500.134	Positive charged surface: 322.651	Negative charged surface: 167.227	Volume: 264.5
Hydrophobic surface: 422.572	Hydrophilic surface: 77.562

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.