MMsINC Database Search


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MMsINC code: MMs00824634

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C\1N(NC(=O)/C/1=C\c1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H16N2O2/c1-12-8-9-15(10-13(12)2)20-18(22)16(17(21)19-20)11-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,21)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.369 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -5.14546	SlogP: 2.76484	Reactive groups: 0

Topological Properties
Globularity: 0.0238314	Sterimol/B1: 2.49015	Sterimol/B2: 2.60153	Sterimol/B3: 3.20299
Sterimol/B4: 7.80017	Sterimol/L: 15.576

Surface and Volume Properties
Accessible surface: 530.98	Positive charged surface: 295.666	Negative charged surface: 235.314	Volume: 286
Hydrophobic surface: 442.504	Hydrophilic surface: 88.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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.