MMsINC Database Search


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MMsINC code: MMs00237568

Type: Neutral
Formula: C₂₂H₂₁N₇

SMILES:

n1c(nc2n(nnc2c1Nc1ccccc1C#N)Cc1ccccc1)CC(C)C

InChI:

InChI=1/C22H21N7/c1-15(2)12-19-25-21(24-18-11-7-6-10-17(18)13-23)20-22(26-19)29(28-27-20)14-16-8-4-3-5-9-16/h3-11,15H,12,14H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.697 kcal/mol

Physical Properties
Molecular Weight: 383.459 g/mol	logS: -5.99294	SlogP: 4.34975	Reactive groups: 0

Topological Properties
Globularity: 0.107465	Sterimol/B1: 1.969	Sterimol/B2: 3.93341	Sterimol/B3: 4.02961
Sterimol/B4: 10.8159	Sterimol/L: 16.5849

Surface and Volume Properties
Accessible surface: 653.819	Positive charged surface: 381.076	Negative charged surface: 272.742	Volume: 378.25
Hydrophobic surface: 459.566	Hydrophilic surface: 194.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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.