MMsINC Database Search


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MMsINC code: MMs01855828

Type: Tautomer
Formula: C₂₂H₃₃N₅

SMILES:

[nH]1c2c(ncnc2NCCCN(CCCC)CCCC)c2cc(ccc12)C

InChI:

InChI=1/C22H33N5/c1-4-6-12-27(13-7-5-2)14-8-11-23-22-21-20(24-16-25-22)18-15-17(3)9-10-19(18)26-21/h9-10,15-16,26H,4-8,11-14H2,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7446 kcal/mol

Physical Properties
Molecular Weight: 367.541 g/mol	logS: -5.16282	SlogP: 5.12372	Reactive groups: 0

Topological Properties
Globularity: 0.0463762	Sterimol/B1: 2.46387	Sterimol/B2: 4.07067	Sterimol/B3: 4.43686
Sterimol/B4: 10.374	Sterimol/L: 20.2083

Surface and Volume Properties
Accessible surface: 746.026	Positive charged surface: 556.937	Negative charged surface: 183.517	Volume: 397
Hydrophobic surface: 592.607	Hydrophilic surface: 153.419

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

search links for this molecule:

Parent related molecule:

MMs01855827
IBS-ZINC02412900