MMsINC Database Search


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MMsINC code: MMs01672483

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O=C1N(CC(=O)c2[nH]ccc2)C(=O)N(CCC=2CCCCC=2)C1=O

InChI:

InChI=1/C17H19N3O4/c21-14(13-7-4-9-18-13)11-20-16(23)15(22)19(17(20)24)10-8-12-5-2-1-3-6-12/h4-5,7,9,18H,1-3,6,8,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2879 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -2.97855	SlogP: 1.8787	Reactive groups: 0

Topological Properties
Globularity: 0.0399291	Sterimol/B1: 3.15366	Sterimol/B2: 3.1585	Sterimol/B3: 3.78801
Sterimol/B4: 6.19542	Sterimol/L: 18.645

Surface and Volume Properties
Accessible surface: 578.045	Positive charged surface: 344.797	Negative charged surface: 233.248	Volume: 305.75
Hydrophobic surface: 370.541	Hydrophilic surface: 207.504

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.