MMsINC Database Search


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MMsINC code: MMs01859261

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3C)CCC

InChI:

InChI=1/C22H22N4O2/c1-4-11-26-21-18(13-15-8-5-7-14(2)19(15)23-21)20(25-26)24-22(27)16-9-6-10-17(12-16)28-3/h5-10,12-13H,4,11H2,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8502 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.40829	SlogP: 4.83022	Reactive groups: 0

Topological Properties
Globularity: 0.0131454	Sterimol/B1: 2.15526	Sterimol/B2: 2.45364	Sterimol/B3: 3.23538
Sterimol/B4: 11.3073	Sterimol/L: 19.4263

Surface and Volume Properties
Accessible surface: 666.319	Positive charged surface: 437.172	Negative charged surface: 219.319	Volume: 365.75
Hydrophobic surface: 568.352	Hydrophilic surface: 97.967

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.