MMsINC Database Search


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MMsINC code: MMs00237328

Type: Tautomer
Formula: C₂₂H₂₇N₅

SMILES:

n1nnn(Cc2ccccc2)c1C(N1CCC(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H27N5/c1-17-8-10-20(11-9-17)21(26-14-12-18(2)13-15-26)22-23-24-25-27(22)16-19-6-4-3-5-7-19/h3-11,18,21H,12-16H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8375 kcal/mol

Physical Properties
Molecular Weight: 361.493 g/mol	logS: -4.21183	SlogP: 4.21302	Reactive groups: 0

Topological Properties
Globularity: 0.154	Sterimol/B1: 3.34945	Sterimol/B2: 3.39165	Sterimol/B3: 5.59157
Sterimol/B4: 9.34964	Sterimol/L: 15.6394

Surface and Volume Properties
Accessible surface: 625.996	Positive charged surface: 382.673	Negative charged surface: 210.128	Volume: 373.375
Hydrophobic surface: 565.895	Hydrophilic surface: 60.101

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1

search links for this molecule:

Parent related molecule:

MMs00237327
ASINEX-ZINC01330591