MMsINC Database Search


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MMsINC code: MMs02261981

Type: Neutral
Formula: C₂₂H₂₃N₅

SMILES:

n1c(nc2n(Nc3ccccc3)c(nc2c1CC)C(C)C)-c1ccccc1

InChI:

InChI=1/C22H23N5/c1-4-18-19-22(25-20(23-18)16-11-7-5-8-12-16)27(21(24-19)15(2)3)26-17-13-9-6-10-14-17/h5-15,26H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0014 kcal/mol

Physical Properties
Molecular Weight: 357.461 g/mol	logS: -6.48375	SlogP: 5.05427	Reactive groups: 0

Topological Properties
Globularity: 0.107669	Sterimol/B1: 2.49097	Sterimol/B2: 3.92644	Sterimol/B3: 4.38094
Sterimol/B4: 10.984	Sterimol/L: 15.0019

Surface and Volume Properties
Accessible surface: 651.764	Positive charged surface: 409.78	Negative charged surface: 236.582	Volume: 365.25
Hydrophobic surface: 550.595	Hydrophilic surface: 101.169

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.