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MMsINC code: MMs02795981

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.248 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.71696	SlogP: 4.0619	Reactive groups: 0

Topological Properties
Globularity: 0.0359264	Sterimol/B1: 3.28945	Sterimol/B2: 3.50162	Sterimol/B3: 4.55191
Sterimol/B4: 5.41678	Sterimol/L: 18.2458

Surface and Volume Properties
Accessible surface: 591.38	Positive charged surface: 385.73	Negative charged surface: 199.403	Volume: 329.125
Hydrophobic surface: 438.87	Hydrophilic surface: 152.51

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02795982
PUBCHEM-ZINC01293064