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MMsINC code: MMs01676877

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(CC(=O)NCc1ccccc1)CC

InChI:

InChI=1/C20H22N4O2/c1-2-24(14-19(25)21-12-15-8-4-3-5-9-15)13-18-22-17-11-7-6-10-16(17)20(26)23-18/h3-11H,2,12-14H2,1H3,(H,21,25)(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1603 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.35702	SlogP: 2.3647	Reactive groups: 0

Topological Properties
Globularity: 0.0593391	Sterimol/B1: 2.22475	Sterimol/B2: 3.20248	Sterimol/B3: 4.3748
Sterimol/B4: 8.30597	Sterimol/L: 19.8503

Surface and Volume Properties
Accessible surface: 646.308	Positive charged surface: 409.355	Negative charged surface: 236.953	Volume: 344.125
Hydrophobic surface: 496.542	Hydrophilic surface: 149.766

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01676878
ENAMINE-ZINC06581221