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MMsINC code: MMs00355186

Type: Tautomer
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C(NN\C(=C\C(=O)Nc1ncccc1)\C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H24N4O2/c1-14(13-18(25)22-17-7-5-6-12-21-17)23-24-19(26)15-8-10-16(11-9-15)20(2,3)4/h5-13,23H,1-4H3,(H,24,26)(H,21,22,25)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.554 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -4.87616	SlogP: 3.156	Reactive groups: 0

Topological Properties
Globularity: 0.0181464	Sterimol/B1: 2.46354	Sterimol/B2: 3.474	Sterimol/B3: 3.76699
Sterimol/B4: 9.05391	Sterimol/L: 19.3537

Surface and Volume Properties
Accessible surface: 656.819	Positive charged surface: 407.508	Negative charged surface: 249.311	Volume: 351.125
Hydrophobic surface: 489.684	Hydrophilic surface: 167.135

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00355185
ASINEX-ZINC04600934