MMsINC Database Search


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MMsINC code: MMs00925915

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCC

InChI:

InChI=1/C16H18N2O2/c1-2-10-17-15(19)12-18-11-6-9-14(18)16(20)13-7-4-3-5-8-13/h3-9,11H,2,10,12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1767 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.64939	SlogP: 2.5117	Reactive groups: 0

Topological Properties
Globularity: 0.0806811	Sterimol/B1: 2.90574	Sterimol/B2: 2.99077	Sterimol/B3: 4.37237
Sterimol/B4: 7.37605	Sterimol/L: 15.9095

Surface and Volume Properties
Accessible surface: 537.117	Positive charged surface: 334.451	Negative charged surface: 202.666	Volume: 274.25
Hydrophobic surface: 432.542	Hydrophilic surface: 104.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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.