MMsINC Database Search


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MMsINC code: MMs02235366

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1c(nc2n(ncc2c1Nc1ccc(cc1)C)-c1ccccc1)CC

InChI:

InChI=1/C20H19N5/c1-3-18-23-19(22-15-11-9-14(2)10-12-15)17-13-21-25(20(17)24-18)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8677 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -5.65239	SlogP: 4.42989	Reactive groups: 0

Topological Properties
Globularity: 0.0390926	Sterimol/B1: 2.01583	Sterimol/B2: 2.55902	Sterimol/B3: 4.48286
Sterimol/B4: 8.32125	Sterimol/L: 18.2679

Surface and Volume Properties
Accessible surface: 609.103	Positive charged surface: 379.583	Negative charged surface: 223.953	Volume: 330
Hydrophobic surface: 545.129	Hydrophilic surface: 63.974

Pharmacophoric Properties
Hydrogen bond donors: 1	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.