MMsINC Database Search


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MMsINC code: MMs02242165

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C(N)C1N(CCC1)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C14H16N2O2/c15-14(18)12-7-4-10-16(12)13(17)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,12H,4,7,10H2,(H2,15,18)/b9-8+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4276 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.76178	SlogP: 1.1761	Reactive groups: 0

Topological Properties
Globularity: 0.0222279	Sterimol/B1: 2.8146	Sterimol/B2: 3.01404	Sterimol/B3: 4.02023
Sterimol/B4: 4.82178	Sterimol/L: 14.6387

Surface and Volume Properties
Accessible surface: 486.634	Positive charged surface: 300.115	Negative charged surface: 186.518	Volume: 243.5
Hydrophobic surface: 369.874	Hydrophilic surface: 116.76

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.