MMsINC Database Search


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MMsINC code: MMs01785739

Type: Neutral
Formula: C₂₀H₁₉N₃O₅

SMILES:

O(C)c1cc2c3N=CN(CCc4cc(O)c(O)cc4)C(=O)c3[nH]c2cc1OC

InChI:

InChI=1/C20H19N3O5/c1-27-16-8-12-13(9-17(16)28-2)22-19-18(12)21-10-23(20(19)26)6-5-11-3-4-14(24)15(25)7-11/h3-4,7-10,22,24-25H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3853 kcal/mol

Physical Properties
Molecular Weight: 381.388 g/mol	logS: -3.63079	SlogP: 2.95457	Reactive groups: 0

Topological Properties
Globularity: 0.0122667	Sterimol/B1: 2.04678	Sterimol/B2: 2.30677	Sterimol/B3: 3.19768
Sterimol/B4: 7.50757	Sterimol/L: 20.1718

Surface and Volume Properties
Accessible surface: 648.009	Positive charged surface: 456.206	Negative charged surface: 185.553	Volume: 344.25
Hydrophobic surface: 438.7	Hydrophilic surface: 209.309

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.