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MMsINC code: MMs02614418

Type: Neutral
Formula: C₂₂H₂₅N₅O

SMILES:

O1CCN(CC1)CCCNc1nc(nc(c1)-c1cccnc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1666 kcal/mol

Physical Properties
Molecular Weight: 375.476 g/mol	logS: -4.6093	SlogP: 3.3398	Reactive groups: 0

Topological Properties
Globularity: 0.0168336	Sterimol/B1: 2.89953	Sterimol/B2: 2.92079	Sterimol/B3: 3.35139
Sterimol/B4: 11.8225	Sterimol/L: 19.0301

Surface and Volume Properties
Accessible surface: 685.383	Positive charged surface: 491.688	Negative charged surface: 182.623	Volume: 378.125
Hydrophobic surface: 598.101	Hydrophilic surface: 87.282

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

MMs02614419
PEAKDALE-ZINC01738455