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MMsINC code: MMs02614344

Type: Neutral
Formula: C₂₂H₂₅N₅O

SMILES:

O1CCN(CC1)CCCNc1nc(nc(c1)-c1ccccc1)-c1ncccc1

InChI:

InChI=1/C22H25N5O/c1-2-7-18(8-3-1)20-17-21(24-11-6-12-27-13-15-28-16-14-27)26-22(25-20)19-9-4-5-10-23-19/h1-5,7-10,17H,6,11-16H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3829 kcal/mol

Physical Properties
Molecular Weight: 375.476 g/mol	logS: -4.5781	SlogP: 3.3398	Reactive groups: 0

Topological Properties
Globularity: 0.0173087	Sterimol/B1: 2.51536	Sterimol/B2: 3.09429	Sterimol/B3: 3.17699
Sterimol/B4: 12.2266	Sterimol/L: 18.8628

Surface and Volume Properties
Accessible surface: 698.271	Positive charged surface: 499.413	Negative charged surface: 193.322	Volume: 378.375
Hydrophobic surface: 608.28	Hydrophilic surface: 89.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02614345
PEAKDALE-ZINC01738172