MMsINC Database Search


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MMsINC code: MMs02670169

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C19H20N2O2/c1-14-7-5-6-10-17(14)20-18(22)13-21-12-16(11-19(21)23)15-8-3-2-4-9-15/h2-10,16H,11-13H2,1H3,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3374 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.54871	SlogP: 2.94962	Reactive groups: 0

Topological Properties
Globularity: 0.0730122	Sterimol/B1: 2.12105	Sterimol/B2: 2.44962	Sterimol/B3: 5.9765
Sterimol/B4: 6.46208	Sterimol/L: 17.5759

Surface and Volume Properties
Accessible surface: 575.044	Positive charged surface: 353.394	Negative charged surface: 221.65	Volume: 309.875
Hydrophobic surface: 502.976	Hydrophilic surface: 72.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.