MMsINC Database Search


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MMsINC code: MMs01023611

Type: Neutral
Formula: C₂₂H₂₃N₅

SMILES:

n1c2c(nc(-n3nc(cc3C)C)c1Nc1ccccc1CC)cc(cc2)C

InChI:

InChI=1/C22H23N5/c1-5-17-8-6-7-9-18(17)23-21-22(27-16(4)13-15(3)26-27)25-20-12-14(2)10-11-19(20)24-21/h6-13H,5H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.973 kcal/mol

Physical Properties
Molecular Weight: 357.461 g/mol	logS: -4.85722	SlogP: 5.04673	Reactive groups: 0

Topological Properties
Globularity: 0.0274834	Sterimol/B1: 2.61427	Sterimol/B2: 3.34848	Sterimol/B3: 6.62105
Sterimol/B4: 6.9752	Sterimol/L: 15.2462

Surface and Volume Properties
Accessible surface: 618.079	Positive charged surface: 383.612	Negative charged surface: 234.467	Volume: 361.75
Hydrophobic surface: 551.217	Hydrophilic surface: 66.862

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.