MMsINC Database Search


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MMsINC code: MMs00386365

Type: Neutral
Formula: C₂₂H₂₃N₇O

SMILES:

O(C)c1cc(N2CCN(CC2)c2ncnc3n(nnc23)Cc2ccccc2)ccc1

InChI:

InChI=1/C22H23N7O/c1-30-19-9-5-8-18(14-19)27-10-12-28(13-11-27)21-20-22(24-16-23-21)29(26-25-20)15-17-6-3-2-4-7-17/h2-9,14,16H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.673 kcal/mol

Physical Properties
Molecular Weight: 401.474 g/mol	logS: -4.64557	SlogP: 2.8712	Reactive groups: 0

Topological Properties
Globularity: 0.0502566	Sterimol/B1: 2.45219	Sterimol/B2: 3.50123	Sterimol/B3: 4.51316
Sterimol/B4: 6.88313	Sterimol/L: 20.5915

Surface and Volume Properties
Accessible surface: 682.331	Positive charged surface: 481.213	Negative charged surface: 201.118	Volume: 384.875
Hydrophobic surface: 544.185	Hydrophilic surface: 138.146

Pharmacophoric Properties
Hydrogen bond donors: 0	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.