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MMsINC code: MMs01174257

Type: Neutral
Formula: C₂₃H₃₃N₃O₂S

SMILES:

s1ccc(C)c1CN(Cc1ccccc1)C(=O)CN(C(C)C)C(=O)NCCCC

InChI:

InChI=1/C23H33N3O2S/c1-5-6-13-24-23(28)26(18(2)3)17-22(27)25(15-20-10-8-7-9-11-20)16-21-19(4)12-14-29-21/h7-12,14,18H,5-6,13,15-17H2,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0925 kcal/mol

Physical Properties
Molecular Weight: 415.602 g/mol	logS: -4.76648	SlogP: 5.33822	Reactive groups: 0

Topological Properties
Globularity: 0.127526	Sterimol/B1: 2.91544	Sterimol/B2: 5.40955	Sterimol/B3: 5.72556
Sterimol/B4: 7.37656	Sterimol/L: 17.7363

Surface and Volume Properties
Accessible surface: 687.914	Positive charged surface: 448.787	Negative charged surface: 239.126	Volume: 428.625
Hydrophobic surface: 577.952	Hydrophilic surface: 109.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.