MMsINC Database Search


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MMsINC code: MMs00921136

Type: Neutral
Formula: C₂₁H₁₉N₅

SMILES:

n1cnc2n(ncc2c1N1CCCc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C21H19N5/c1-15-6-4-9-17(12-15)26-21-18(13-24-26)20(22-14-23-21)25-11-5-8-16-7-2-3-10-19(16)25/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.597 kcal/mol

Physical Properties
Molecular Weight: 341.418 g/mol	logS: -5.97492	SlogP: 4.20819	Reactive groups: 0

Topological Properties
Globularity: 0.0936492	Sterimol/B1: 3.04659	Sterimol/B2: 3.20336	Sterimol/B3: 5.67608
Sterimol/B4: 6.48478	Sterimol/L: 16.5895

Surface and Volume Properties
Accessible surface: 590.52	Positive charged surface: 386.792	Negative charged surface: 201.754	Volume: 337.375
Hydrophobic surface: 523.423	Hydrophilic surface: 67.097

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.