MMsINC Database Search


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MMsINC code: MMs02323730

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C(C(NC(=O)C)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C14H16N2O2/c1-9(17)14(16-10(2)18)7-11-8-15-13-6-4-3-5-12(11)13/h3-6,8,14-15H,7H2,1-2H3,(H,16,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7597 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.22845	SlogP: 1.80407	Reactive groups: 0

Topological Properties
Globularity: 0.173584	Sterimol/B1: 2.00777	Sterimol/B2: 3.77416	Sterimol/B3: 3.78951
Sterimol/B4: 7.88104	Sterimol/L: 12.2267

Surface and Volume Properties
Accessible surface: 473.086	Positive charged surface: 272.94	Negative charged surface: 196.508	Volume: 245
Hydrophobic surface: 361.006	Hydrophilic surface: 112.08

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.