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MMsINC code: MMs02795982

Type: Ionized
Formula: C₂₀H₁₉N₄O₂-

SMILES:

O=C([O-])c1c2c(ncnc2Nc2ccc(N3CCCCC3)cc2)ccc1

InChI:

InChI=1/C20H20N4O2/c25-20(26)16-5-4-6-17-18(16)19(22-13-21-17)23-14-7-9-15(10-8-14)24-11-2-1-3-12-24/h4-10,13H,1-3,11-12H2,(H,25,26)(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8368 kcal/mol

Physical Properties
Molecular Weight: 347.398 g/mol	logS: -4.97741	SlogP: 2.7272	Reactive groups: 0

Topological Properties
Globularity: 0.0297332	Sterimol/B1: 3.09814	Sterimol/B2: 3.87983	Sterimol/B3: 4.99124
Sterimol/B4: 5.58729	Sterimol/L: 18.2569

Surface and Volume Properties
Accessible surface: 594.13	Positive charged surface: 387.733	Negative charged surface: 200.983	Volume: 331.125
Hydrophobic surface: 446.907	Hydrophilic surface: 147.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02795981
PUBCHEM-ZINC01293064