MMsINC Database Search


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MMsINC code: MMs01058920

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(N1CCCCC1)c1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C19H20N4O/c1-14-21-17-6-5-11-20-18(17)23(14)16-9-7-15(8-10-16)19(24)22-12-3-2-4-13-22/h5-11H,2-4,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.491 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -4.28795	SlogP: 3.35502	Reactive groups: 0

Topological Properties
Globularity: 0.0772402	Sterimol/B1: 2.25174	Sterimol/B2: 3.82924	Sterimol/B3: 4.24892
Sterimol/B4: 7.89827	Sterimol/L: 17.023

Surface and Volume Properties
Accessible surface: 569.585	Positive charged surface: 394.279	Negative charged surface: 175.306	Volume: 317.625
Hydrophobic surface: 502.88	Hydrophilic surface: 66.705

Pharmacophoric Properties
Hydrogen bond donors: 0	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.