MMsINC Database Search


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MMsINC code: MMs02023346

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C(C(=O)N1c2c(CC1C)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16N2O2/c1-12-10-13-6-2-5-9-17(13)21(12)19(23)18(22)15-11-20-16-8-4-3-7-14(15)16/h2-9,11-12,20H,10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.203 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.38121	SlogP: 3.32837	Reactive groups: 0

Topological Properties
Globularity: 0.0214741	Sterimol/B1: 2.36558	Sterimol/B2: 2.57245	Sterimol/B3: 3.68246
Sterimol/B4: 6.86222	Sterimol/L: 16.8577

Surface and Volume Properties
Accessible surface: 526.312	Positive charged surface: 301.669	Negative charged surface: 219.694	Volume: 293
Hydrophobic surface: 429.965	Hydrophilic surface: 96.347

Pharmacophoric Properties
Hydrogen bond donors: 1	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.