MMsINC Database Search


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MMsINC code: MMs01199670

Type: Neutral
Formula: C₂₂H₂₆N₆O

SMILES:

O=C(NC(C)(C)C)N1CCN(CC1)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C22H26N6O/c1-22(2,3)26-21(29)28-13-11-27(12-14-28)20-17-8-4-5-9-18(17)24-19(25-20)16-7-6-10-23-15-16/h4-10,15H,11-14H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.429 kcal/mol

Physical Properties
Molecular Weight: 390.491 g/mol	logS: -4.83888	SlogP: 3.3219	Reactive groups: 0

Topological Properties
Globularity: 0.058162	Sterimol/B1: 3.50831	Sterimol/B2: 4.10964	Sterimol/B3: 6.1706
Sterimol/B4: 7.95433	Sterimol/L: 16.6404

Surface and Volume Properties
Accessible surface: 677.236	Positive charged surface: 482.767	Negative charged surface: 185.185	Volume: 382
Hydrophobic surface: 554.132	Hydrophilic surface: 123.104

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.