MMsINC Database Search


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MMsINC code: MMs01059699

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(NCc1ncccc1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C22H21N5O/c1-14-7-9-18(10-8-14)27-21-20(16(3)26-27)19(12-15(2)25-21)22(28)24-13-17-6-4-5-11-23-17/h4-12H,13H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.997 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -5.2739	SlogP: 3.93716	Reactive groups: 0

Topological Properties
Globularity: 0.0456161	Sterimol/B1: 3.89843	Sterimol/B2: 4.09725	Sterimol/B3: 5.01729
Sterimol/B4: 6.0926	Sterimol/L: 20.078

Surface and Volume Properties
Accessible surface: 669.591	Positive charged surface: 424.204	Negative charged surface: 239.689	Volume: 366
Hydrophobic surface: 608.454	Hydrophilic surface: 61.137

Pharmacophoric Properties
Hydrogen bond donors: 1	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.