MMsINC Database Search


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MMsINC code: MMs00039246

Type: Neutral
Formula: C₂₀H₂₀N₄O₄

SMILES:

O=C1N(c2ccc(cc2)C(=O)C)C(=O)N2C1CN(CC2)C(=O)c1n(ccc1)C

InChI:

InChI=1/C20H20N4O4/c1-13(25)14-5-7-15(8-6-14)24-19(27)17-12-22(10-11-23(17)20(24)28)18(26)16-4-3-9-21(16)2/h3-9,17H,10-12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.166 kcal/mol

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -2.5381	SlogP: 1.8801	Reactive groups: 0

Topological Properties
Globularity: 0.0210684	Sterimol/B1: 2.8993	Sterimol/B2: 3.3701	Sterimol/B3: 3.45994
Sterimol/B4: 5.2073	Sterimol/L: 20.153

Surface and Volume Properties
Accessible surface: 611.763	Positive charged surface: 382.394	Negative charged surface: 229.368	Volume: 346.375
Hydrophobic surface: 457.563	Hydrophilic surface: 154.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.