MMsINC Database Search


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MMsINC code: MMs01669181

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(CC(=O)NC(C)c1ccc(-n2ncnc2)cc1)c1cc(ccc1C)C

InChI:

InChI=1/C20H22N4O2/c1-14-4-5-15(2)19(10-14)26-11-20(25)23-16(3)17-6-8-18(9-7-17)24-13-21-12-22-24/h4-10,12-13,16H,11H2,1-3H3,(H,23,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1945 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.6537	SlogP: 3.23584	Reactive groups: 0

Topological Properties
Globularity: 0.038189	Sterimol/B1: 2.05109	Sterimol/B2: 3.63799	Sterimol/B3: 3.72366
Sterimol/B4: 8.0784	Sterimol/L: 19.9216

Surface and Volume Properties
Accessible surface: 657.43	Positive charged surface: 414.731	Negative charged surface: 242.699	Volume: 348.625
Hydrophobic surface: 524.101	Hydrophilic surface: 133.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.