MMsINC Database Search


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MMsINC code: MMs00667641

Type: Neutral
Formula: C₂₂H₂₂N₆O

SMILES:

O(C)c1cc(N2CCN(CC2)c2ncnc3n(ncc23)-c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=227.394 kcal/mol

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

Topological Properties
Globularity: 0.0181463	Sterimol/B1: 2.41707	Sterimol/B2: 2.70365	Sterimol/B3: 3.40608
Sterimol/B4: 7.1108	Sterimol/L: 21.2039

Surface and Volume Properties
Accessible surface: 654.025	Positive charged surface: 466.002	Negative charged surface: 183.45	Volume: 371
Hydrophobic surface: 557.674	Hydrophilic surface: 96.351

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.