MMsINC Database Search


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MMsINC code: MMs02613573

Type: Neutral
Formula: C₂₃H₁₉N₅

SMILES:

n1c(cc(nc1-c1cccnc1)N1CCc2c(C1)cccc2)-c1ncccc1

InChI:

InChI=1/C23H19N5/c1-2-7-19-16-28(13-10-17(19)6-1)22-14-21(20-9-3-4-12-25-20)26-23(27-22)18-8-5-11-24-15-18/h1-9,11-12,14-15H,10,13,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.913 kcal/mol

Physical Properties
Molecular Weight: 365.44 g/mol	logS: -5.01154	SlogP: 4.42967	Reactive groups: 0

Topological Properties
Globularity: 0.030454	Sterimol/B1: 2.87511	Sterimol/B2: 3.79941	Sterimol/B3: 6.7288
Sterimol/B4: 7.72455	Sterimol/L: 16.353

Surface and Volume Properties
Accessible surface: 641.516	Positive charged surface: 416.866	Negative charged surface: 219.802	Volume: 359.625
Hydrophobic surface: 572.84	Hydrophilic surface: 68.676

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.