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MMsINC code: MMs02599035

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O1CCN(CC1)c1c2ncc(C(O)=O)c(Nc3cc(O)ccc3)c2ccc1

InChI:

InChI=1/C20H19N3O4/c24-14-4-1-3-13(11-14)22-18-15-5-2-6-17(23-7-9-27-10-8-23)19(15)21-12-16(18)20(25)26/h1-6,11-12,24H,7-10H2,(H,21,22)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.845 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -3.42008	SlogP: 3.2188	Reactive groups: 0

Topological Properties
Globularity: 0.107974	Sterimol/B1: 2.53242	Sterimol/B2: 4.00446	Sterimol/B3: 5.40344
Sterimol/B4: 7.06947	Sterimol/L: 16.4949

Surface and Volume Properties
Accessible surface: 593.782	Positive charged surface: 427.321	Negative charged surface: 163.771	Volume: 336
Hydrophobic surface: 412.406	Hydrophilic surface: 181.376

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02599036
OTAVA-ZINC05511066