MMsINC Database Search


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MMsINC code: MMs00852769

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccccc1CNC(=O)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H20N2O2/c1-21-13-15(16-8-4-5-9-17(16)21)11-19(22)20-12-14-7-3-6-10-18(14)23-2/h3-10,13H,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8471 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.59467	SlogP: 3.67137	Reactive groups: 0

Topological Properties
Globularity: 0.0325819	Sterimol/B1: 2.34228	Sterimol/B2: 3.08574	Sterimol/B3: 3.35124
Sterimol/B4: 7.50887	Sterimol/L: 16.749

Surface and Volume Properties
Accessible surface: 596.075	Positive charged surface: 411.624	Negative charged surface: 181.085	Volume: 312
Hydrophobic surface: 535.505	Hydrophilic surface: 60.57

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.