MMsINC Database Search


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MMsINC code: MMs01830049

Type: Neutral
Formula: C₂₂H₁₇N₅

SMILES:

n1cnc2n(ncc2c1Nc1cc2c(cc1)cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C22H17N5/c1-15-5-4-8-19(11-15)27-22-20(13-25-27)21(23-14-24-22)26-18-10-9-16-6-2-3-7-17(16)12-18/h2-14H,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.961 kcal/mol

Physical Properties
Molecular Weight: 351.413 g/mol	logS: -7.33621	SlogP: 5.02072	Reactive groups: 0

Topological Properties
Globularity: 0.0311998	Sterimol/B1: 2.40946	Sterimol/B2: 4.38478	Sterimol/B3: 4.79563
Sterimol/B4: 4.82192	Sterimol/L: 19.852

Surface and Volume Properties
Accessible surface: 616.124	Positive charged surface: 369.453	Negative charged surface: 230.833	Volume: 342.75
Hydrophobic surface: 544.738	Hydrophilic surface: 71.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.