MMsINC Database Search


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MMsINC code: MMs01516223

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(C)c1ccccc1NCC(=O)N\N=C\c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C20H22N4O2/c1-3-14-7-6-8-16-15(11-22-20(14)16)12-23-24-19(25)13-21-17-9-4-5-10-18(17)26-2/h4-12,21-22H,3,13H2,1-2H3,(H,24,25)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.255 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.37702	SlogP: 3.30107	Reactive groups: 0

Topological Properties
Globularity: 0.00889533	Sterimol/B1: 2.06533	Sterimol/B2: 3.48915	Sterimol/B3: 4.82272
Sterimol/B4: 5.71874	Sterimol/L: 20.9391

Surface and Volume Properties
Accessible surface: 659.566	Positive charged surface: 434.623	Negative charged surface: 218.983	Volume: 347.25
Hydrophobic surface: 498.638	Hydrophilic surface: 160.928

Pharmacophoric Properties
Hydrogen bond donors: 3	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.