MMsINC Database Search


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MMsINC code: MMs01030260

Type: Neutral
Formula: C₂₂H₂₃N₇O₂

SMILES:

O=C1N(c2n(-c3c1cccc3)c(nn2)CCC(=O)N1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C22H23N7O2/c1-26-21(31)16-6-2-3-7-17(16)29-19(24-25-22(26)29)9-10-20(30)28-14-12-27(13-15-28)18-8-4-5-11-23-18/h2-8,11H,9-10,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.078 kcal/mol

Physical Properties
Molecular Weight: 417.473 g/mol	logS: -3.26055	SlogP: 1.53367	Reactive groups: 0

Topological Properties
Globularity: 0.100111	Sterimol/B1: 2.46565	Sterimol/B2: 4.91702	Sterimol/B3: 5.40391
Sterimol/B4: 5.89794	Sterimol/L: 18.2443

Surface and Volume Properties
Accessible surface: 673.124	Positive charged surface: 463.39	Negative charged surface: 209.734	Volume: 389.625
Hydrophobic surface: 534.26	Hydrophilic surface: 138.864

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: 0

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Ions/Tautomers related molecules: no related molecules available.