MMsINC Database Search


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MMsINC code: MMs00213616

Type: Neutral
Formula: C₂₀H₂₀N₄O₄

SMILES:

O(C(=O)c1ccccc1NC(=O)Cn1c2c(nc1CC(=O)NC)cccc2)C

InChI:

InChI=1/C20H20N4O4/c1-21-18(25)11-17-22-15-9-5-6-10-16(15)24(17)12-19(26)23-14-8-4-3-7-13(14)20(27)28-2/h3-10H,11-12H2,1-2H3,(H,21,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8249 kcal/mol

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -4.11617	SlogP: 2.01647	Reactive groups: 0

Topological Properties
Globularity: 0.152178	Sterimol/B1: 2.42085	Sterimol/B2: 3.7896	Sterimol/B3: 4.48103
Sterimol/B4: 11.0087	Sterimol/L: 15.8938

Surface and Volume Properties
Accessible surface: 632.594	Positive charged surface: 441.569	Negative charged surface: 191.024	Volume: 353.5
Hydrophobic surface: 517.817	Hydrophilic surface: 114.777

Pharmacophoric Properties
Hydrogen bond donors: 2	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.