MMsINC Database Search


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MMsINC code: MMs01956869

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C)c1cc2c(nc3n(nc(NC(=O)CCC)c3c2)CC(C)C)cc1

InChI:

InChI=1/C19H24N4O2/c1-5-6-17(24)21-18-15-10-13-9-14(25-4)7-8-16(13)20-19(15)23(22-18)11-12(2)3/h7-10,12H,5-6,11H2,1-4H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8888 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -5.40604	SlogP: 4.2541	Reactive groups: 0

Topological Properties
Globularity: 0.0292022	Sterimol/B1: 2.25734	Sterimol/B2: 3.13545	Sterimol/B3: 3.40163
Sterimol/B4: 10.2113	Sterimol/L: 18.5335

Surface and Volume Properties
Accessible surface: 633.738	Positive charged surface: 453.706	Negative charged surface: 169.356	Volume: 338.75
Hydrophobic surface: 497.653	Hydrophilic surface: 136.085

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