MMsINC Database Search


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MMsINC code: MMs00213619

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C(NC)Cc1nc2c(n1CC(=O)Nc1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7826 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.20836	SlogP: 2.53829	Reactive groups: 0

Topological Properties
Globularity: 0.13705	Sterimol/B1: 2.39818	Sterimol/B2: 4.13558	Sterimol/B3: 5.17775
Sterimol/B4: 8.00323	Sterimol/L: 15.7503

Surface and Volume Properties
Accessible surface: 607.722	Positive charged surface: 408.358	Negative charged surface: 199.364	Volume: 328.125
Hydrophobic surface: 518.006	Hydrophilic surface: 89.716

Pharmacophoric Properties
Hydrogen bond donors: 2	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.