MMsINC Database Search


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MMsINC code: MMs00255271

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)=90.4475 kcal/mol

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

Topological Properties
Globularity: 0.072198	Sterimol/B1: 3.12999	Sterimol/B2: 3.61389	Sterimol/B3: 3.71371
Sterimol/B4: 4.82439	Sterimol/L: 14.3323

Surface and Volume Properties
Accessible surface: 456.691	Positive charged surface: 292.159	Negative charged surface: 164.532	Volume: 238.375
Hydrophobic surface: 374.969	Hydrophilic surface: 81.722

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.