MMsINC Database Search


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MMsINC code: MMs01922663

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3)CC(C)C

InChI:

InChI=1/C22H22N4O2/c1-14(2)13-26-21-18(12-15-7-4-5-10-19(15)23-21)20(25-26)24-22(27)16-8-6-9-17(11-16)28-3/h4-12,14H,13H2,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.244 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.44959	SlogP: 4.7678	Reactive groups: 0

Topological Properties
Globularity: 0.0205263	Sterimol/B1: 2.13085	Sterimol/B2: 3.14728	Sterimol/B3: 3.4928
Sterimol/B4: 11.4307	Sterimol/L: 18.603

Surface and Volume Properties
Accessible surface: 665.672	Positive charged surface: 426.771	Negative charged surface: 227.808	Volume: 361.875
Hydrophobic surface: 555.27	Hydrophilic surface: 110.402

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.