MMsINC Database Search


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MMsINC code: MMs01852920

Type: Tautomer
Formula: C₂₂H₂₃N₅

SMILES:

[nH]1c2c(ncnc2N2CCN(CC2)Cc2ccccc2)c2c1cccc2C

InChI:

InChI=1/C22H23N5/c1-16-6-5-9-18-19(16)20-21(25-18)22(24-15-23-20)27-12-10-26(11-13-27)14-17-7-3-2-4-8-17/h2-9,15,25H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.304 kcal/mol

Physical Properties
Molecular Weight: 357.461 g/mol	logS: -4.92034	SlogP: 4.00812	Reactive groups: 0

Topological Properties
Globularity: 0.0593606	Sterimol/B1: 3.08071	Sterimol/B2: 4.68251	Sterimol/B3: 5.06278
Sterimol/B4: 5.67897	Sterimol/L: 17.0984

Surface and Volume Properties
Accessible surface: 627.14	Positive charged surface: 432.88	Negative charged surface: 188.972	Volume: 357.375
Hydrophobic surface: 542.185	Hydrophilic surface: 84.955

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01852919
IBS-ZINC02404229