MMsINC Database Search


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MMsINC code: MMs00849257

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C(C)c1ccc(NC(=O)Cc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C18H16N2O2/c1-12(21)13-6-8-15(9-7-13)20-18(22)10-14-11-19-17-5-3-2-4-16(14)17/h2-9,11,19H,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8871 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.01851	SlogP: 3.55167	Reactive groups: 0

Topological Properties
Globularity: 0.0924145	Sterimol/B1: 3.68581	Sterimol/B2: 3.85002	Sterimol/B3: 4.46329
Sterimol/B4: 5.53221	Sterimol/L: 16.7355

Surface and Volume Properties
Accessible surface: 554.774	Positive charged surface: 319.062	Negative charged surface: 231.704	Volume: 283.75
Hydrophobic surface: 428.472	Hydrophilic surface: 126.302

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.