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MMsINC code: MMs00862990

Type: Neutral
Formula: C₂₀H₁₆N₄O₄

SMILES:

O=C1N=C2N(N=C1CCC(O)=O)c1c(N2CC(=O)c2ccccc2)cccc1

InChI:

InChI=1/C20H16N4O4/c25-17(13-6-2-1-3-7-13)12-23-15-8-4-5-9-16(15)24-20(23)21-19(28)14(22-24)10-11-18(26)27/h1-9H,10-12H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.485 kcal/mol

Physical Properties
Molecular Weight: 376.372 g/mol	logS: -4.42246	SlogP: 2.3129	Reactive groups: 0

Topological Properties
Globularity: 0.0560369	Sterimol/B1: 2.10527	Sterimol/B2: 3.59503	Sterimol/B3: 3.84062
Sterimol/B4: 9.52445	Sterimol/L: 18.4422

Surface and Volume Properties
Accessible surface: 636.641	Positive charged surface: 350.356	Negative charged surface: 286.285	Volume: 338.5
Hydrophobic surface: 434.077	Hydrophilic surface: 202.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00862991
CHEMDIV-ZINC01117084