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MMsINC code: MMs00971727

Type: Neutral
Formula: C₂₂H₂₉N₃O₂S

SMILES:

s1c-2c(cc1C(=O)NCCN(CCC)CCC)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C22H29N3O2S/c1-4-12-24(13-5-2)14-11-23-21(26)19-15-17-20(28-19)16-9-7-8-10-18(16)25(6-3)22(17)27/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2604 kcal/mol

Physical Properties
Molecular Weight: 399.559 g/mol	logS: -5.23442	SlogP: 4.247	Reactive groups: 0

Topological Properties
Globularity: 0.0366595	Sterimol/B1: 2.24921	Sterimol/B2: 2.4883	Sterimol/B3: 5.07044
Sterimol/B4: 8.21447	Sterimol/L: 19.954

Surface and Volume Properties
Accessible surface: 719.488	Positive charged surface: 464.535	Negative charged surface: 254.953	Volume: 398.625
Hydrophobic surface: 573.479	Hydrophilic surface: 146.009

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

MMs00971728
CHEMDIV-ZINC04939108