MMsINC Database Search


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MMsINC code: MMs01858307

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC)c1cc(ccc1)C

InChI:

InChI=1/C22H22N4O/c1-4-10-26-21-18(13-17-12-15(3)8-9-19(17)23-21)20(25-26)24-22(27)16-7-5-6-14(2)11-16/h5-9,11-13H,4,10H2,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8666 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -7.14528	SlogP: 5.13004	Reactive groups: 0

Topological Properties
Globularity: 0.015388	Sterimol/B1: 2.03758	Sterimol/B2: 2.45866	Sterimol/B3: 3.22902
Sterimol/B4: 12.019	Sterimol/L: 18.1945

Surface and Volume Properties
Accessible surface: 667.336	Positive charged surface: 412.328	Negative charged surface: 244.159	Volume: 358.625
Hydrophobic surface: 576.519	Hydrophilic surface: 90.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.