MMsINC Database Search


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MMsINC code: MMs02670170

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3238 kcal/mol

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

Topological Properties
Globularity: 0.0829713	Sterimol/B1: 2.30972	Sterimol/B2: 3.19286	Sterimol/B3: 5.87281
Sterimol/B4: 6.06538	Sterimol/L: 16.6548

Surface and Volume Properties
Accessible surface: 573.961	Positive charged surface: 352.591	Negative charged surface: 221.371	Volume: 311.5
Hydrophobic surface: 502.633	Hydrophilic surface: 71.328

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.