MMsINC Database Search


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MMsINC code: MMs03106816

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O(C)c1cc2c([nH]cc2CCNc2nc(ncc2)-c2ccccc2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7451 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.72469	SlogP: 4.59649	Reactive groups: 0

Topological Properties
Globularity: 0.0590115	Sterimol/B1: 2.48892	Sterimol/B2: 4.01112	Sterimol/B3: 6.20726
Sterimol/B4: 7.06884	Sterimol/L: 19.0551

Surface and Volume Properties
Accessible surface: 656.738	Positive charged surface: 442.375	Negative charged surface: 205.702	Volume: 361
Hydrophobic surface: 556.188	Hydrophilic surface: 100.55

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.