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MMsINC code: MMs03376214

Type: Neutral
Formula: C₂₁H₂₀N₄O₄

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)c1ncnc2c1c(ccc2)C(O)=O

InChI:

InChI=1/C21H20N4O4/c26-21(27)15-2-1-3-16-19(15)20(23-12-22-16)25-8-6-24(7-9-25)11-14-4-5-17-18(10-14)29-13-28-17/h1-5,10,12H,6-9,11,13H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.011 kcal/mol

Physical Properties
Molecular Weight: 392.415 g/mol	logS: -4.11222	SlogP: 2.6453	Reactive groups: 0

Topological Properties
Globularity: 0.0908635	Sterimol/B1: 2.86284	Sterimol/B2: 3.91524	Sterimol/B3: 5.48627
Sterimol/B4: 6.39235	Sterimol/L: 18.3907

Surface and Volume Properties
Accessible surface: 608.778	Positive charged surface: 434.188	Negative charged surface: 170.3	Volume: 354.25
Hydrophobic surface: 420.18	Hydrophilic surface: 188.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

MMs03376215
PUBCHEM-ZINC05762855