MMsINC Database Search


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MMsINC code: MMs02908504

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(=O)NCCC(C)C)C(=O)\C=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H22N2O3/c1-14(2)11-12-20-18(22)13-24-19(23)10-9-16-8-7-15-5-3-4-6-17(15)21-16/h3-10,14H,11-13H2,1-2H3,(H,20,22)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3587 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.74588	SlogP: 2.9535	Reactive groups: 0

Topological Properties
Globularity: 0.0088353	Sterimol/B1: 2.37558	Sterimol/B2: 3.6537	Sterimol/B3: 3.70589
Sterimol/B4: 6.14266	Sterimol/L: 22.0097

Surface and Volume Properties
Accessible surface: 648.381	Positive charged surface: 404.706	Negative charged surface: 239.126	Volume: 330.75
Hydrophobic surface: 488.109	Hydrophilic surface: 160.272

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.