MMsINC Database Search


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MMsINC code: MMs01179467

Type: Neutral
Formula: C₂₂H₂₂N₆O

SMILES:

O=C(N(Cc1cccnc1)Cc1nc([nH]c1)-c1ccccc1)c1n(nc(c1)C)C

InChI:

InChI=1/C22H22N6O/c1-16-11-20(27(2)26-16)22(29)28(14-17-7-6-10-23-12-17)15-19-13-24-21(25-19)18-8-4-3-5-9-18/h3-13H,14-15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.841 kcal/mol

Physical Properties
Molecular Weight: 386.459 g/mol	logS: -3.94184	SlogP: 4.24822	Reactive groups: 0

Topological Properties
Globularity: 0.083005	Sterimol/B1: 2.53162	Sterimol/B2: 3.23458	Sterimol/B3: 5.56755
Sterimol/B4: 8.81142	Sterimol/L: 17.3344

Surface and Volume Properties
Accessible surface: 660.519	Positive charged surface: 439.908	Negative charged surface: 220.611	Volume: 375.375
Hydrophobic surface: 549.51	Hydrophilic surface: 111.009

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.