MMsINC Database Search


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MMsINC code: MMs00874515

Type: Neutral
Formula: C₂₂H₂₂N₆O

SMILES:

O(C)c1ccc(N2CCN(CC2)c2ncnc3n(ncc23)-c2ccccc2)cc1

InChI:

InChI=1/C22H22N6O/c1-29-19-9-7-17(8-10-19)26-11-13-27(14-12-26)21-20-15-25-28(22(20)24-16-23-21)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=228.945 kcal/mol

Physical Properties
Molecular Weight: 386.459 g/mol	logS: -5.21247	SlogP: 3.1507	Reactive groups: 0

Topological Properties
Globularity: 0.0209973	Sterimol/B1: 2.47821	Sterimol/B2: 3.9327	Sterimol/B3: 4.07561
Sterimol/B4: 5.23853	Sterimol/L: 22.4654

Surface and Volume Properties
Accessible surface: 657.636	Positive charged surface: 466.746	Negative charged surface: 186.319	Volume: 368.5
Hydrophobic surface: 560.99	Hydrophilic surface: 96.646

Pharmacophoric Properties
Hydrogen bond donors: 0	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.