MMsINC Database Search


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MMsINC code: MMs01025951

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C22H22N4O2/c1-15-7-3-8-16(2)20(15)24-19(27)11-6-14-26-21-17(9-4-12-23-21)25-13-5-10-18(25)22(26)28/h3-5,7-10,12-13H,6,11,14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9328 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -3.37157	SlogP: 3.86824	Reactive groups: 0

Topological Properties
Globularity: 0.0706608	Sterimol/B1: 2.5583	Sterimol/B2: 3.43907	Sterimol/B3: 4.39486
Sterimol/B4: 8.12623	Sterimol/L: 17.7034

Surface and Volume Properties
Accessible surface: 642.487	Positive charged surface: 393.459	Negative charged surface: 249.028	Volume: 364
Hydrophobic surface: 548.433	Hydrophilic surface: 94.054

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.