MMsINC Database Search


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MMsINC code: MMs03106822

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(CCNc1ncnc2c1cc(cc2)-c1ccc(cc1)C(=O)N(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.612 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.8513	SlogP: 3.0569	Reactive groups: 0

Topological Properties
Globularity: 0.0219917	Sterimol/B1: 3.13151	Sterimol/B2: 3.28023	Sterimol/B3: 4.44209
Sterimol/B4: 8.21558	Sterimol/L: 16.9526

Surface and Volume Properties
Accessible surface: 637.87	Positive charged surface: 470.549	Negative charged surface: 150.989	Volume: 344.125
Hydrophobic surface: 515.715	Hydrophilic surface: 122.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.