MMsINC Database Search


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MMsINC code: MMs01890643

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1O)C1n2c3c(nc2NC(C)=C1C(OC)=O)cccc3

InChI:

InChI=1/C20H19N3O4/c1-11-17(19(25)27-3)18(12-8-9-15(24)16(10-12)26-2)23-14-7-5-4-6-13(14)22-20(23)21-11/h4-10,18,24H,1-3H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3939 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.69845	SlogP: 3.3079	Reactive groups: 0

Topological Properties
Globularity: 0.242774	Sterimol/B1: 2.1571	Sterimol/B2: 4.17964	Sterimol/B3: 4.88066
Sterimol/B4: 10.5823	Sterimol/L: 14.6251

Surface and Volume Properties
Accessible surface: 590.197	Positive charged surface: 395.827	Negative charged surface: 194.369	Volume: 337.75
Hydrophobic surface: 445.315	Hydrophilic surface: 144.882

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.