MMsINC Database Search


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MMsINC code: MMs01443739

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1COCC)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4157 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.42776	SlogP: 4.3508	Reactive groups: 0

Topological Properties
Globularity: 0.0254371	Sterimol/B1: 2.43496	Sterimol/B2: 2.80093	Sterimol/B3: 3.10164
Sterimol/B4: 11.0355	Sterimol/L: 17.4197

Surface and Volume Properties
Accessible surface: 604.14	Positive charged surface: 384.329	Negative charged surface: 219.811	Volume: 314.75
Hydrophobic surface: 532.443	Hydrophilic surface: 71.697

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