MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01495287

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)c1cc(n(CCC)c1C)C

InChI:

InChI=1/C20H21N3O4/c1-4-9-22-12(2)10-16(13(22)3)17(24)11-23-19(25)15-8-6-5-7-14(15)18(21-23)20(26)27/h5-8,10H,4,9,11H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.703 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -3.67354	SlogP: 2.90874	Reactive groups: 0

Topological Properties
Globularity: 0.0864613	Sterimol/B1: 3.26074	Sterimol/B2: 3.27943	Sterimol/B3: 5.28891
Sterimol/B4: 6.76395	Sterimol/L: 18.3577

Surface and Volume Properties
Accessible surface: 636.037	Positive charged surface: 387.393	Negative charged surface: 248.644	Volume: 347.75
Hydrophobic surface: 437.833	Hydrophilic surface: 198.204

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01495288
ENAMINE-ZINC03534064