MMsINC Database Search


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MMsINC code: MMs00594189

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)CC(C)C)c(cc1)C)cccc2

InChI:

InChI=1/C19H20N2O2/c1-12(2)10-18(22)20-16-11-14(9-8-13(16)3)19-21-15-6-4-5-7-17(15)23-19/h4-9,11-12H,10H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1612 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -6.30268	SlogP: 4.78782	Reactive groups: 0

Topological Properties
Globularity: 0.0171494	Sterimol/B1: 2.37227	Sterimol/B2: 2.87131	Sterimol/B3: 3.0076
Sterimol/B4: 9.48989	Sterimol/L: 16.5744

Surface and Volume Properties
Accessible surface: 590.776	Positive charged surface: 366.867	Negative charged surface: 223.909	Volume: 308.5
Hydrophobic surface: 483.501	Hydrophilic surface: 107.275

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.