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MMsINC code: MMs00565265

Type: Tautomer
Formula: C₁₉H₂₁N₃O₄

SMILES:

O=C/1CCC\C(=N/Cc2[nH]c3c(n2)cccc3)\C\1=C(/O)\CCC(OC)=O

InChI:

InChI=1/C19H21N3O4/c1-26-18(25)10-9-16(24)19-14(7-4-8-15(19)23)20-11-17-21-12-5-2-3-6-13(12)22-17/h2-3,5-6,24H,4,7-11H2,1H3,(H,21,22)/b19-16-,20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0824 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -2.84338	SlogP: 3.2886	Reactive groups: 1

Topological Properties
Globularity: 0.119827	Sterimol/B1: 2.14469	Sterimol/B2: 3.67746	Sterimol/B3: 4.14655
Sterimol/B4: 11.5778	Sterimol/L: 14.4107

Surface and Volume Properties
Accessible surface: 605.232	Positive charged surface: 398.74	Negative charged surface: 206.492	Volume: 333.25
Hydrophobic surface: 463.213	Hydrophilic surface: 142.019

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs00565263
CHEMBLOCK-ZINC04625481