MMsINC Database Search


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MMsINC code: MMs01036474

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NC(CC)C)CC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C

InChI:

InChI=1/C20H24N4O/c1-5-13(2)21-20(25)11-17-14(3)22-19-12-18(23-24(19)15(17)4)16-9-7-6-8-10-16/h6-10,12-13H,5,11H2,1-4H3,(H,21,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0382 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.53221	SlogP: 4.1919	Reactive groups: 0

Topological Properties
Globularity: 0.0441866	Sterimol/B1: 2.97188	Sterimol/B2: 4.49971	Sterimol/B3: 4.66207
Sterimol/B4: 5.28036	Sterimol/L: 19.5598

Surface and Volume Properties
Accessible surface: 630.683	Positive charged surface: 382.318	Negative charged surface: 248.364	Volume: 343.875
Hydrophobic surface: 527.676	Hydrophilic surface: 103.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.