MMsINC Database Search


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MMsINC code: MMs01906497

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

Oc1ccc2c(cccc2)c1C1NC(=O)N(C)C(C)=C1C(OCC)=O

InChI:

InChI=1/C19H20N2O4/c1-4-25-18(23)15-11(2)21(3)19(24)20-17(15)16-13-8-6-5-7-12(13)9-10-14(16)22/h5-10,17,22H,4H2,1-3H3,(H,20,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1381 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.25471	SlogP: 3.1741	Reactive groups: 0

Topological Properties
Globularity: 0.163413	Sterimol/B1: 2.68725	Sterimol/B2: 3.78437	Sterimol/B3: 4.4446
Sterimol/B4: 7.02993	Sterimol/L: 13.7668

Surface and Volume Properties
Accessible surface: 521.442	Positive charged surface: 350.655	Negative charged surface: 166.172	Volume: 318.125
Hydrophobic surface: 402.68	Hydrophilic surface: 118.762

Pharmacophoric Properties
Hydrogen bond donors: 2	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.