MMsINC Database Search


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

MMsINC code: MMs00406336

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O(CC)c1ccccc1-n1nnc(C(=O)Nc2cc(ccc2)C(=O)C)c1C

InChI:

InChI=1/C20H20N4O3/c1-4-27-18-11-6-5-10-17(18)24-13(2)19(22-23-24)20(26)21-16-9-7-8-15(12-16)14(3)25/h5-12H,4H2,1-3H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.829 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.18521	SlogP: 3.42932	Reactive groups: 0

Topological Properties
Globularity: 0.0634836	Sterimol/B1: 2.00899	Sterimol/B2: 2.98842	Sterimol/B3: 5.32379
Sterimol/B4: 8.61208	Sterimol/L: 17.9127

Surface and Volume Properties
Accessible surface: 650.03	Positive charged surface: 375.638	Negative charged surface: 274.392	Volume: 348
Hydrophobic surface: 503.818	Hydrophilic surface: 146.212

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