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MMsINC code: MMs02283886

Type: Neutral
Formula: C₂₂H₂₇N₃O₂S

SMILES:

s1cccc1C(=O)CCCN1CCC2(N(CN(C)C2=O)c2ccccc2)CC1

InChI:

InChI=1/C22H27N3O2S/c1-23-17-25(18-7-3-2-4-8-18)22(21(23)27)11-14-24(15-12-22)13-5-9-19(26)20-10-6-16-28-20/h2-4,6-8,10,16H,5,9,11-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.049 kcal/mol

Physical Properties
Molecular Weight: 397.543 g/mol	logS: -3.67309	SlogP: 3.4817	Reactive groups: 0

Topological Properties
Globularity: 0.0524887	Sterimol/B1: 2.09243	Sterimol/B2: 3.76393	Sterimol/B3: 3.90017
Sterimol/B4: 9.87007	Sterimol/L: 19.0191

Surface and Volume Properties
Accessible surface: 663.057	Positive charged surface: 430.447	Negative charged surface: 232.61	Volume: 385.25
Hydrophobic surface: 602.323	Hydrophilic surface: 60.734

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02283887
NCID-ZINC01641846