MMsINC Database Search


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MMsINC code: MMs00616184

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)C1N(N=C(C1)c1ccc(cc1)C)C(=O)C

InChI:

InChI=1/C19H20N2O2/c1-13-4-6-15(7-5-13)18-12-19(21(20-18)14(2)22)16-8-10-17(23-3)11-9-16/h4-11,19H,12H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3878 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.29338	SlogP: 3.79672	Reactive groups: 0

Topological Properties
Globularity: 0.126529	Sterimol/B1: 2.84325	Sterimol/B2: 3.15834	Sterimol/B3: 5.05152
Sterimol/B4: 7.87566	Sterimol/L: 16.6731

Surface and Volume Properties
Accessible surface: 582.371	Positive charged surface: 372.209	Negative charged surface: 210.163	Volume: 310.125
Hydrophobic surface: 529.857	Hydrophilic surface: 52.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.