MMsINC Database Search


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MMsINC code: MMs00632195

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1N(C)C(=O)c2c1cc(NC(=O)c1ccc(cc1C)C)cc2

InChI:

InChI=1/C18H16N2O3/c1-10-4-6-13(11(2)8-10)16(21)19-12-5-7-14-15(9-12)18(23)20(3)17(14)22/h4-9H,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2129 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.85256	SlogP: 2.78154	Reactive groups: 0

Topological Properties
Globularity: 0.0202493	Sterimol/B1: 2.53364	Sterimol/B2: 3.02059	Sterimol/B3: 4.3819
Sterimol/B4: 4.6217	Sterimol/L: 17.7181

Surface and Volume Properties
Accessible surface: 552.797	Positive charged surface: 341.795	Negative charged surface: 211.003	Volume: 290.625
Hydrophobic surface: 439.935	Hydrophilic surface: 112.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.