MMsINC Database Search


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MMsINC code: MMs01035179

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C1N(N=Cc2c1c(n(CC(=O)NCCC)c2C)C)c1ccccc1

InChI:

InChI=1/C19H22N4O2/c1-4-10-20-17(24)12-22-13(2)16-11-21-23(15-8-6-5-7-9-15)19(25)18(16)14(22)3/h5-9,11H,4,10,12H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.551 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -3.27608	SlogP: 2.89184	Reactive groups: 0

Topological Properties
Globularity: 0.0686738	Sterimol/B1: 2.65299	Sterimol/B2: 2.90153	Sterimol/B3: 5.23038
Sterimol/B4: 6.15098	Sterimol/L: 19.9166

Surface and Volume Properties
Accessible surface: 621.001	Positive charged surface: 408.214	Negative charged surface: 212.787	Volume: 338.875
Hydrophobic surface: 496.984	Hydrophilic surface: 124.017

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.