MMsINC Database Search


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MMsINC code: MMs00807334

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)C3CC3)c(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6842 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -5.37197	SlogP: 4.15172	Reactive groups: 0

Topological Properties
Globularity: 0.0187134	Sterimol/B1: 2.66605	Sterimol/B2: 2.68652	Sterimol/B3: 2.86078
Sterimol/B4: 8.4015	Sterimol/L: 15.4068

Surface and Volume Properties
Accessible surface: 560.389	Positive charged surface: 331.592	Negative charged surface: 228.797	Volume: 285.625
Hydrophobic surface: 447.894	Hydrophilic surface: 112.495

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.