MMsINC Database Search


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MMsINC code: MMs02828328

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C(C(n1c2c(nc1C(=O)C)cccc2)C)c1ccccc1

InChI:

InChI=1/C18H16N2O2/c1-12(17(22)14-8-4-3-5-9-14)20-16-11-7-6-10-15(16)19-18(20)13(2)21/h3-12H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.502 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.26914	SlogP: 3.7783	Reactive groups: 0

Topological Properties
Globularity: 0.127673	Sterimol/B1: 2.18045	Sterimol/B2: 4.56822	Sterimol/B3: 5.67574
Sterimol/B4: 7.08641	Sterimol/L: 14.581

Surface and Volume Properties
Accessible surface: 523.631	Positive charged surface: 292.504	Negative charged surface: 231.127	Volume: 286.5
Hydrophobic surface: 439.662	Hydrophilic surface: 83.969

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.