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MMsINC code: MMs01170215

Type: Neutral
Formula: C₂₂H₃₃N₅OS

SMILES:

s1nc(nc1N1CCN(CC1)CCNC(=O)CCCCCC)Cc1ccccc1

InChI:

InChI=1/C22H33N5OS/c1-2-3-4-8-11-21(28)23-12-13-26-14-16-27(17-15-26)22-24-20(25-29-22)18-19-9-6-5-7-10-19/h5-7,9-10H,2-4,8,11-18H2,1H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.658 kcal/mol

Physical Properties
Molecular Weight: 415.606 g/mol	logS: -5.37456	SlogP: 3.33747	Reactive groups: 0

Topological Properties
Globularity: 0.0184444	Sterimol/B1: 3.39916	Sterimol/B2: 3.68371	Sterimol/B3: 4.18649
Sterimol/B4: 7.80458	Sterimol/L: 24.1054

Surface and Volume Properties
Accessible surface: 780.59	Positive charged surface: 610.141	Negative charged surface: 170.449	Volume: 423.625
Hydrophobic surface: 659.191	Hydrophilic surface: 121.399

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

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Ions/Tautomers related molecules

MMs01170216
COMGENEX-ZINC04926940