MMsINC Database Search


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MMsINC code: MMs02088182

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.836 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.32616	SlogP: 4.0047	Reactive groups: 0

Topological Properties
Globularity: 0.0136624	Sterimol/B1: 2.72912	Sterimol/B2: 2.75878	Sterimol/B3: 4.00791
Sterimol/B4: 5.02507	Sterimol/L: 23.3107

Surface and Volume Properties
Accessible surface: 664.674	Positive charged surface: 431.331	Negative charged surface: 228.609	Volume: 363.375
Hydrophobic surface: 557.655	Hydrophilic surface: 107.019

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.