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MMsINC code: MMs01823968

Type: Tautomer
Formula: C₂₂H₂₃N₅

SMILES:

[nH]1c2c(ncnc2N2CCN(CC2)Cc2ccccc2)c2cc(ccc12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.191 kcal/mol

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

Topological Properties
Globularity: 0.0513615	Sterimol/B1: 3.5399	Sterimol/B2: 3.94456	Sterimol/B3: 4.00957
Sterimol/B4: 7.20139	Sterimol/L: 18.0062

Surface and Volume Properties
Accessible surface: 640.003	Positive charged surface: 436.243	Negative charged surface: 198.131	Volume: 355.75
Hydrophobic surface: 544.122	Hydrophilic surface: 95.881

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:

MMs01823967
IBS-ZINC02286164