MMsINC Database Search


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MMsINC code: MMs02023305

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C(C(=O)NC(CC)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H16N2O2/c1-3-9(2)16-14(18)13(17)11-8-15-12-7-5-4-6-10(11)12/h4-9,15H,3H2,1-2H3,(H,16,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1176 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -3.00845	SlogP: 2.2653	Reactive groups: 0

Topological Properties
Globularity: 0.0586024	Sterimol/B1: 2.30765	Sterimol/B2: 2.7693	Sterimol/B3: 5.14375
Sterimol/B4: 5.37675	Sterimol/L: 15.1935

Surface and Volume Properties
Accessible surface: 480.956	Positive charged surface: 285.742	Negative charged surface: 189.729	Volume: 243.25
Hydrophobic surface: 331.494	Hydrophilic surface: 149.462

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.