MMsINC Database Search


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MMsINC code: MMs02757274

Type: Neutral
Formula: C₂₂H₂₁N₅

SMILES:

n12nc(cc1-c1c(NC2c2cn(nc2C)-c2ccccc2)c(ccc1)C)C

InChI:

InChI=1/C22H21N5/c1-14-8-7-11-18-20-12-15(2)24-27(20)22(23-21(14)18)19-13-26(25-16(19)3)17-9-5-4-6-10-17/h4-13,22-23H,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.326 kcal/mol

Physical Properties
Molecular Weight: 355.445 g/mol	logS: -4.6452	SlogP: 4.72896	Reactive groups: 0

Topological Properties
Globularity: 0.212606	Sterimol/B1: 2.15943	Sterimol/B2: 2.94783	Sterimol/B3: 6.00546
Sterimol/B4: 8.8745	Sterimol/L: 15.5308

Surface and Volume Properties
Accessible surface: 605.986	Positive charged surface: 354.594	Negative charged surface: 251.392	Volume: 353.875
Hydrophobic surface: 554.608	Hydrophilic surface: 51.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.