MMsINC Database Search


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MMsINC code: MMs03106783

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O(C)c1cc2c([nH]cc2CCNc2ncncc2-c2ccccc2C)cc1

InChI:

InChI=1/C22H22N4O/c1-15-5-3-4-6-18(15)20-13-23-14-26-22(20)24-10-9-16-12-25-21-8-7-17(27-2)11-19(16)21/h3-8,11-14,25H,9-10H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5009 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.46541	SlogP: 4.59649	Reactive groups: 0

Topological Properties
Globularity: 0.15071	Sterimol/B1: 3.24107	Sterimol/B2: 4.73593	Sterimol/B3: 6.1711
Sterimol/B4: 7.27837	Sterimol/L: 16.312

Surface and Volume Properties
Accessible surface: 642.775	Positive charged surface: 439.072	Negative charged surface: 197.974	Volume: 357
Hydrophobic surface: 516.809	Hydrophilic surface: 125.966

Pharmacophoric Properties
Hydrogen bond donors: 2	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.