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MMsINC code: MMs01780899

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C\1N(c2cc(C)c(cc2)C)C(=O)NC(=O)/C/1=C\NCCCO

InChI:

InChI=1/C16H19N3O4/c1-10-4-5-12(8-11(10)2)19-15(22)13(9-17-6-3-7-20)14(21)18-16(19)23/h4-5,8-9,17,20H,3,6-7H2,1-2H3,(H,18,21,23)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2566 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -3.24183	SlogP: 0.74214	Reactive groups: 0

Topological Properties
Globularity: 0.065195	Sterimol/B1: 3.10052	Sterimol/B2: 3.14806	Sterimol/B3: 4.57259
Sterimol/B4: 8.15073	Sterimol/L: 15.8783

Surface and Volume Properties
Accessible surface: 575.634	Positive charged surface: 373.245	Negative charged surface: 202.389	Volume: 295.5
Hydrophobic surface: 378.167	Hydrophilic surface: 197.467

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01780900
IBS-ZINC02028300