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MMsINC code: MMs01915117

Type: Neutral
Formula: C₂₀H₂₀N₄O₄

SMILES:

O(C)c1ccc(N2C(=O)\C(=C(/NCc3cccnc3)\CC)\C(=O)NC2=O)cc1

InChI:

InChI=1/C20H20N4O4/c1-3-16(22-12-13-5-4-10-21-11-13)17-18(25)23-20(27)24(19(17)26)14-6-8-15(28-2)9-7-14/h4-11,22H,3,12H2,1-2H3,(H,23,25,27)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2038 kcal/mol

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -3.36283	SlogP: 2.3933	Reactive groups: 0

Topological Properties
Globularity: 0.0540577	Sterimol/B1: 2.53795	Sterimol/B2: 3.10254	Sterimol/B3: 4.55467
Sterimol/B4: 7.62903	Sterimol/L: 20.4513

Surface and Volume Properties
Accessible surface: 633.762	Positive charged surface: 428.02	Negative charged surface: 205.742	Volume: 349.75
Hydrophobic surface: 464.514	Hydrophilic surface: 169.248

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

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Ions/Tautomers related molecules

MMs01915118
IBS-ZINC05026775