MMsINC Database Search


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MMsINC code: MMs01951758

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(CC(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CCC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5698 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.74818	SlogP: 4.58682	Reactive groups: 0

Topological Properties
Globularity: 0.0113449	Sterimol/B1: 2.07147	Sterimol/B2: 2.45121	Sterimol/B3: 3.21664
Sterimol/B4: 11.0467	Sterimol/L: 20.4774

Surface and Volume Properties
Accessible surface: 686.273	Positive charged surface: 432.66	Negative charged surface: 243.784	Volume: 366.75
Hydrophobic surface: 579.615	Hydrophilic surface: 106.658

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.