MMsINC Database Search


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MMsINC code: MMs01174808

Type: Neutral
Formula: C₂₃H₂₇N₅OS

SMILES:

s1nc(nc1N1CCN(CC1)C(=O)Nc1ccc(cc1)CC)Cc1ccc(cc1)C

InChI:

InChI=1/C23H27N5OS/c1-3-18-8-10-20(11-9-18)24-22(29)27-12-14-28(15-13-27)23-25-21(26-30-23)16-19-6-4-17(2)5-7-19/h4-11H,3,12-16H2,1-2H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.363 kcal/mol

Physical Properties
Molecular Weight: 421.569 g/mol	logS: -6.22881	SlogP: 4.35376	Reactive groups: 0

Topological Properties
Globularity: 0.0377645	Sterimol/B1: 3.50987	Sterimol/B2: 3.82126	Sterimol/B3: 4.9077
Sterimol/B4: 5.16529	Sterimol/L: 24.1654

Surface and Volume Properties
Accessible surface: 738.271	Positive charged surface: 528.823	Negative charged surface: 209.448	Volume: 412.125
Hydrophobic surface: 639.134	Hydrophilic surface: 99.137

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

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Ions/Tautomers related molecules: no related molecules available.