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MMsINC code: MMs01025777

Type: Neutral
Formula: C₁₉H₂₃N₅O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCCCN1CCCC1

InChI:

InChI=1/C19H23N5O2/c25-17(20-9-5-12-22-10-1-2-11-22)14-24-18-15(6-3-8-21-18)23-13-4-7-16(23)19(24)26/h3-4,6-8,13H,1-2,5,9-12,14H2,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0139 kcal/mol

Physical Properties
Molecular Weight: 353.426 g/mol	logS: -1.79512	SlogP: 1.4346	Reactive groups: 0

Topological Properties
Globularity: 0.0368348	Sterimol/B1: 2.48239	Sterimol/B2: 3.42231	Sterimol/B3: 3.71628
Sterimol/B4: 8.38707	Sterimol/L: 19.0525

Surface and Volume Properties
Accessible surface: 643.904	Positive charged surface: 452.992	Negative charged surface: 190.912	Volume: 343.25
Hydrophobic surface: 524.2	Hydrophilic surface: 119.704

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

MMs01025778
CHEMDIV-ZINC06797280