MMsINC Database Search


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MMsINC code: MMs02610223

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1C)Nc1ccncc1)-c1cc(cnc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H19N5/c1-15-3-5-17(6-4-15)18-11-19(14-24-13-18)21-12-22(26-16(2)25-21)27-20-7-9-23-10-8-20/h3-14H,1-2H3,(H,23,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7768 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -4.99081	SlogP: 4.96104	Reactive groups: 0

Topological Properties
Globularity: 0.00889105	Sterimol/B1: 2.56231	Sterimol/B2: 2.92307	Sterimol/B3: 3.41872
Sterimol/B4: 6.63159	Sterimol/L: 20.4887

Surface and Volume Properties
Accessible surface: 638.053	Positive charged surface: 415.92	Negative charged surface: 206.781	Volume: 351.125
Hydrophobic surface: 554.767	Hydrophilic surface: 83.286

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.