MMsINC Database Search


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MMsINC code: MMs02610768

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1-c1cccnc1)NCCc1ccccc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5912 kcal/mol

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

Topological Properties
Globularity: 0.0337251	Sterimol/B1: 3.61723	Sterimol/B2: 3.61751	Sterimol/B3: 5.93836
Sterimol/B4: 7.40815	Sterimol/L: 18.3353

Surface and Volume Properties
Accessible surface: 657.549	Positive charged surface: 432.002	Negative charged surface: 213.076	Volume: 352.625
Hydrophobic surface: 562.862	Hydrophilic surface: 94.687

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.