MMsINC Database Search


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MMsINC code: MMs00688465

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C)c1ccccc1C

InChI:

InChI=1/C19H20N2O2/c1-13-7-9-16(10-8-13)20-19(23)15-11-18(22)21(12-15)17-6-4-3-5-14(17)2/h3-10,15H,11-12H2,1-2H3,(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1297 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.89904	SlogP: 3.29504	Reactive groups: 0

Topological Properties
Globularity: 0.0547313	Sterimol/B1: 3.36677	Sterimol/B2: 3.60006	Sterimol/B3: 3.97264
Sterimol/B4: 5.03687	Sterimol/L: 18.3829

Surface and Volume Properties
Accessible surface: 583.064	Positive charged surface: 347.676	Negative charged surface: 235.389	Volume: 310.75
Hydrophobic surface: 511.937	Hydrophilic surface: 71.127

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.