MMsINC Database Search


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MMsINC code: MMs02610791

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1-c1ccncc1)NCCc1ccccc1)-c1ccncc1

InChI:

InChI=1/C22H19N5/c1-2-4-17(5-3-1)6-15-25-21-16-20(18-7-11-23-12-8-18)26-22(27-21)19-9-13-24-14-10-19/h1-5,7-14,16H,6,15H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.996 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -4.78939	SlogP: 4.25517	Reactive groups: 0

Topological Properties
Globularity: 0.0337303	Sterimol/B1: 3.61718	Sterimol/B2: 3.61827	Sterimol/B3: 6.33068
Sterimol/B4: 7.14034	Sterimol/L: 18.2054

Surface and Volume Properties
Accessible surface: 658.357	Positive charged surface: 434.528	Negative charged surface: 211.071	Volume: 356.875
Hydrophobic surface: 563.051	Hydrophilic surface: 95.306

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.