MMsINC Database Search


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MMsINC code: MMs02613567

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1-c1cccnc1)N(Cc1ccccc1)C)-c1ncccc1

InChI:

InChI=1/C22H19N5/c1-27(16-17-8-3-2-4-9-17)21-14-20(19-11-5-6-13-24-19)25-22(26-21)18-10-7-12-23-15-18/h2-15H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1166 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -4.82767	SlogP: 4.5034	Reactive groups: 0

Topological Properties
Globularity: 0.0893737	Sterimol/B1: 2.36546	Sterimol/B2: 2.66032	Sterimol/B3: 5.30093
Sterimol/B4: 11.0805	Sterimol/L: 15.5732

Surface and Volume Properties
Accessible surface: 611.064	Positive charged surface: 401.337	Negative charged surface: 204.616	Volume: 354.625
Hydrophobic surface: 545.404	Hydrophilic surface: 65.66

Pharmacophoric Properties
Hydrogen bond donors: 0	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.