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MMsINC code: MMs00699240

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(Nc1cc2nn(nc2cc1C)-c1ccc(cc1)CCCC)c1cccnc1

InChI:

InChI=1/C23H23N5O/c1-3-4-6-17-8-10-19(11-9-17)28-26-21-13-16(2)20(14-22(21)27-28)25-23(29)18-7-5-12-24-15-18/h5,7-15H,3-4,6H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.894 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -5.76643	SlogP: 4.71879	Reactive groups: 0

Topological Properties
Globularity: 0.0189475	Sterimol/B1: 2.04943	Sterimol/B2: 4.36737	Sterimol/B3: 4.63947
Sterimol/B4: 6.62938	Sterimol/L: 23.3809

Surface and Volume Properties
Accessible surface: 704.948	Positive charged surface: 444.599	Negative charged surface: 260.35	Volume: 379.75
Hydrophobic surface: 589.75	Hydrophilic surface: 115.198

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: no related molecules available.