MMsINC Database Search


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MMsINC code: MMs00334855

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C(C(=O)Nc1c(cccc1C)C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H18N2O2/c1-12-7-6-8-13(2)17(12)20-19(23)18(22)15-11-21(3)16-10-5-4-9-14(15)16/h4-11H,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.079 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.19107	SlogP: 3.97574	Reactive groups: 0

Topological Properties
Globularity: 0.107596	Sterimol/B1: 2.45982	Sterimol/B2: 2.64963	Sterimol/B3: 6.56205
Sterimol/B4: 6.69523	Sterimol/L: 16.5332

Surface and Volume Properties
Accessible surface: 555.3	Positive charged surface: 326.801	Negative charged surface: 223.346	Volume: 305.625
Hydrophobic surface: 487.164	Hydrophilic surface: 68.136

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.