MMsINC Database Search


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

MMsINC code: MMs01253687

Type: Neutral
Formula: C₂₀H₁₆N₄O₄

SMILES:

O=C1Nc2cc(NC(=O)COC(=O)c3cc(nc4c3cccc4)C)ccc2N1

InChI:

InChI=1/C20H16N4O4/c1-11-8-14(13-4-2-3-5-15(13)21-11)19(26)28-10-18(25)22-12-6-7-16-17(9-12)24-20(27)23-16/h2-9H,10H2,1H3,(H,22,25)(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.149 kcal/mol

Physical Properties
Molecular Weight: 376.372 g/mol	logS: -4.88664	SlogP: 3.29612	Reactive groups: 0

Topological Properties
Globularity: 0.0134181	Sterimol/B1: 1.969	Sterimol/B2: 2.34711	Sterimol/B3: 3.34817
Sterimol/B4: 8.30055	Sterimol/L: 19.508

Surface and Volume Properties
Accessible surface: 632.358	Positive charged surface: 384.662	Negative charged surface: 242.759	Volume: 334.75
Hydrophobic surface: 421.345	Hydrophilic surface: 211.013

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.