MMsINC Database Search


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MMsINC code: MMs02780153

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C\1N(NC(=O)/C/1=C\c1ccc(cc1)C)c1cc(ccc1)C

InChI:

InChI=1/C18H16N2O2/c1-12-6-8-14(9-7-12)11-16-17(21)19-20(18(16)22)15-5-3-4-13(2)10-15/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)=93.1599 kcal/mol

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

Topological Properties
Globularity: 0.0163823	Sterimol/B1: 2.75762	Sterimol/B2: 2.79134	Sterimol/B3: 2.9447
Sterimol/B4: 5.43294	Sterimol/L: 17.3054

Surface and Volume Properties
Accessible surface: 540.894	Positive charged surface: 308.695	Negative charged surface: 232.2	Volume: 284.25
Hydrophobic surface: 450.338	Hydrophilic surface: 90.556

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.