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MMsINC code: MMs00565596

Type: Neutral
Formula: C₂₀H₂₅N₅

SMILES:

n1ccccc1CNc1cc2nc(n(c2cc1)C)CN1CCCCC1

InChI:

InChI=1/C20H25N5/c1-24-19-9-8-16(22-14-17-7-3-4-10-21-17)13-18(19)23-20(24)15-25-11-5-2-6-12-25/h3-4,7-10,13,22H,2,5-6,11-12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6003 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -2.61515	SlogP: 4.4583	Reactive groups: 0

Topological Properties
Globularity: 0.0435426	Sterimol/B1: 2.3369	Sterimol/B2: 2.82985	Sterimol/B3: 4.33667
Sterimol/B4: 7.68785	Sterimol/L: 19.7636

Surface and Volume Properties
Accessible surface: 635.972	Positive charged surface: 480.525	Negative charged surface: 155.448	Volume: 346.75
Hydrophobic surface: 580.607	Hydrophilic surface: 55.365

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

MMs00565597
CHEMBLOCK-ZINC04625757