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MMsINC code: MMs00336025

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O1CCN(CC1)CC=1NC(=O)NC(C=1C(OC)=O)c1cc(ccc1C)C

InChI:

InChI=1/C19H25N3O4/c1-12-4-5-13(2)14(10-12)17-16(18(23)25-3)15(20-19(24)21-17)11-22-6-8-26-9-7-22/h4-5,10,17H,6-9,11H2,1-3H3,(H2,20,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.896 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -3.64741	SlogP: 1.51214	Reactive groups: 0

Topological Properties
Globularity: 0.157263	Sterimol/B1: 2.71608	Sterimol/B2: 3.5049	Sterimol/B3: 5.4225
Sterimol/B4: 7.10588	Sterimol/L: 15.3686

Surface and Volume Properties
Accessible surface: 594.108	Positive charged surface: 439.988	Negative charged surface: 154.12	Volume: 345.125
Hydrophobic surface: 469.719	Hydrophilic surface: 124.389

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

MMs00336026
ASINEX-ZINC04436468