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MMsINC code: MMs02855434

Type: Neutral
Formula: C₂₃H₂₉N₃O₂S

SMILES:

S1c2c(N(c3c1cccc3)CCCN(C)C)cc(cc2)C(=O)CN1CCOCC1

InChI:

InChI=1/C23H29N3O2S/c1-24(2)10-5-11-26-19-6-3-4-7-22(19)29-23-9-8-18(16-20(23)26)21(27)17-25-12-14-28-15-13-25/h3-4,6-9,16H,5,10-15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.264 kcal/mol

Physical Properties
Molecular Weight: 411.57 g/mol	logS: -4.33414	SlogP: 3.7559	Reactive groups: 0

Topological Properties
Globularity: 0.0433532	Sterimol/B1: 2.19647	Sterimol/B2: 3.25942	Sterimol/B3: 3.4911
Sterimol/B4: 11.4077	Sterimol/L: 18.2308

Surface and Volume Properties
Accessible surface: 683.627	Positive charged surface: 521.432	Negative charged surface: 162.195	Volume: 405.375
Hydrophobic surface: 604.836	Hydrophilic surface: 78.791

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02855435
PUBCHEM-ZINC02019831