MMsINC Database Search


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MMsINC code: MMs01754200

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C(=O)c1c2nc3c(nc2n(CC(C)C)c1N)cccc3)C(C)C

InChI:

InChI=1/C18H22N4O2/c1-10(2)9-22-16(19)14(18(23)24-11(3)4)15-17(22)21-13-8-6-5-7-12(13)20-15/h5-8,10-11H,9,19H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7443 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -4.34545	SlogP: 3.6543	Reactive groups: 0

Topological Properties
Globularity: 0.0805324	Sterimol/B1: 2.29926	Sterimol/B2: 2.98386	Sterimol/B3: 4.2656
Sterimol/B4: 11.1104	Sterimol/L: 13.946

Surface and Volume Properties
Accessible surface: 597.49	Positive charged surface: 387.912	Negative charged surface: 209.578	Volume: 317.75
Hydrophobic surface: 416.355	Hydrophilic surface: 181.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.