MMsINC Database Search


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MMsINC code: MMs02691761

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=C/1N2C(CCC2)C(=O)N\C\1=C\c1ccccc1

InChI:

InChI=1/C14H14N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2,(H,15,17)/b11-9+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3714 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.87018	SlogP: 1.1483	Reactive groups: 0

Topological Properties
Globularity: 0.0536271	Sterimol/B1: 2.72624	Sterimol/B2: 2.92138	Sterimol/B3: 3.46557
Sterimol/B4: 5.87103	Sterimol/L: 13.2117

Surface and Volume Properties
Accessible surface: 446.471	Positive charged surface: 288.709	Negative charged surface: 157.763	Volume: 231.625
Hydrophobic surface: 357.582	Hydrophilic surface: 88.889

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.