MMsINC Database Search


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MMsINC code: MMs00665749

Type: Neutral
Formula: C₂₂H₂₂N₆O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3N2CCN(CC2)c2ccccc2)cc1

InChI:

InChI=1/C22H22N6O/c1-29-19-9-7-18(8-10-19)28-22-20(15-25-28)21(23-16-24-22)27-13-11-26(12-14-27)17-5-3-2-4-6-17/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)=228.293 kcal/mol

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

Topological Properties
Globularity: 0.0164196	Sterimol/B1: 2.84312	Sterimol/B2: 3.12098	Sterimol/B3: 4.51896
Sterimol/B4: 4.73387	Sterimol/L: 22.4647

Surface and Volume Properties
Accessible surface: 653.106	Positive charged surface: 464.775	Negative charged surface: 184.371	Volume: 370.5
Hydrophobic surface: 556.644	Hydrophilic surface: 96.462

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.