MMsINC Database Search


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MMsINC code: MMs02178712

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O(C(=O)c1cc2c(nc1NC(=O)c1ccccc1)cccc2)CC

InChI:

InChI=1/C19H16N2O3/c1-2-24-19(23)15-12-14-10-6-7-11-16(14)20-17(15)21-18(22)13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0803 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -4.96361	SlogP: 3.6638	Reactive groups: 0

Topological Properties
Globularity: 0.00730233	Sterimol/B1: 2.43082	Sterimol/B2: 2.52911	Sterimol/B3: 2.57734
Sterimol/B4: 11.7022	Sterimol/L: 15.5715

Surface and Volume Properties
Accessible surface: 586.957	Positive charged surface: 346.155	Negative charged surface: 234.568	Volume: 305.5
Hydrophobic surface: 482.777	Hydrophilic surface: 104.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.