MMsINC Database Search


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MMsINC code: MMs02220734

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C1N2C(CCC2)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9327 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.36028	SlogP: 0.71847	Reactive groups: 0

Topological Properties
Globularity: 0.0623135	Sterimol/B1: 2.96352	Sterimol/B2: 3.13132	Sterimol/B3: 3.50868
Sterimol/B4: 5.09544	Sterimol/L: 14.1832

Surface and Volume Properties
Accessible surface: 453.662	Positive charged surface: 284.651	Negative charged surface: 169.011	Volume: 235.875
Hydrophobic surface: 360.092	Hydrophilic surface: 93.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.