MMsINC Database Search


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MMsINC code: MMs02023278

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O=C(C(=O)N1CCCCC1C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H18N2O2/c1-11-6-4-5-9-18(11)16(20)15(19)13-10-17-14-8-3-2-7-12(13)14/h2-3,7-8,10-11,17H,4-6,9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9795 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.12763	SlogP: 2.7516	Reactive groups: 0

Topological Properties
Globularity: 0.0846699	Sterimol/B1: 2.28819	Sterimol/B2: 2.57695	Sterimol/B3: 4.23713
Sterimol/B4: 6.34607	Sterimol/L: 14.8728

Surface and Volume Properties
Accessible surface: 494.921	Positive charged surface: 311.237	Negative charged surface: 178.84	Volume: 264.25
Hydrophobic surface: 388.693	Hydrophilic surface: 106.228

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.