MMsINC Database Search


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MMsINC code: MMs02613454

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C(OC)CNc1nc(nc(c1)-c1ccccc1)-c1cccnc1)C

InChI:

InChI=1/C19H20N4O2/c1-24-18(25-2)13-21-17-11-16(14-7-4-3-5-8-14)22-19(23-17)15-9-6-10-20-12-15/h3-12,18H,13H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8183 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.38417	SlogP: 3.2364	Reactive groups: 0

Topological Properties
Globularity: 0.0414494	Sterimol/B1: 2.4539	Sterimol/B2: 5.52604	Sterimol/B3: 7.22284
Sterimol/B4: 7.30549	Sterimol/L: 14.8751

Surface and Volume Properties
Accessible surface: 620.534	Positive charged surface: 441.014	Negative charged surface: 168.456	Volume: 332.25
Hydrophobic surface: 531.812	Hydrophilic surface: 88.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.