MMsINC Database Search


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MMsINC code: MMs00806898

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC1(c2cc(ccc2NC1=O)CC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N2O2/c1-2-11-7-8-16-13(9-11)18(22,17(21)20-16)14-10-19-15-6-4-3-5-12(14)15/h3-10,19,22H,2H2,1H3,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9838 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.55377	SlogP: 3.22977	Reactive groups: 0

Topological Properties
Globularity: 0.338736	Sterimol/B1: 2.18472	Sterimol/B2: 3.94553	Sterimol/B3: 5.13738
Sterimol/B4: 7.61006	Sterimol/L: 12.1245

Surface and Volume Properties
Accessible surface: 510.239	Positive charged surface: 297.372	Negative charged surface: 210.822	Volume: 282
Hydrophobic surface: 342.909	Hydrophilic surface: 167.33

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.