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MMsINC code: MMs01848646

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O=C(NCCC)c1c2nc3c(nc2n(CCc2ccccc2)c1N)cccc3

InChI:

InChI=1/C22H23N5O/c1-2-13-24-22(28)18-19-21(26-17-11-7-6-10-16(17)25-19)27(20(18)23)14-12-15-8-4-3-5-9-15/h3-11H,2,12-14,23H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1308 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -5.08303	SlogP: 3.81557	Reactive groups: 0

Topological Properties
Globularity: 0.0496	Sterimol/B1: 2.4483	Sterimol/B2: 3.07554	Sterimol/B3: 4.91485
Sterimol/B4: 10.8732	Sterimol/L: 18.1366

Surface and Volume Properties
Accessible surface: 683.427	Positive charged surface: 425.532	Negative charged surface: 257.895	Volume: 370.5
Hydrophobic surface: 539.598	Hydrophilic surface: 143.829

Pharmacophoric Properties
Hydrogen bond donors: 2	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.