MMsINC Database Search


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MMsINC code: MMs01075778

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC1(c2c(NC1=O)c(ccc2)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H16N2O2/c1-10-6-5-8-13-16(10)20-17(21)18(13,22)15-11(2)19-14-9-4-3-7-12(14)15/h3-9,19,22H,1-2H3,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0302 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.03849	SlogP: 3.28424	Reactive groups: 0

Topological Properties
Globularity: 0.132069	Sterimol/B1: 2.4404	Sterimol/B2: 3.75149	Sterimol/B3: 4.55582
Sterimol/B4: 5.22344	Sterimol/L: 14.9124

Surface and Volume Properties
Accessible surface: 494.611	Positive charged surface: 286.813	Negative charged surface: 203.722	Volume: 280.375
Hydrophobic surface: 379.527	Hydrophilic surface: 115.084

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.