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MMsINC code: MMs00971723

Type: Neutral
Formula: C₂₂H₂₉N₃O₂S

SMILES:

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

InChI:

InChI=1/C22H29N3O2S/c1-4-7-13-24(5-2)14-12-23-21(26)19-15-17-20(28-19)16-10-8-9-11-18(16)25(6-3)22(17)27/h8-11,15H,4-7,12-14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1389 kcal/mol

Physical Properties
Molecular Weight: 399.559 g/mol	logS: -5.54787	SlogP: 4.247	Reactive groups: 0

Topological Properties
Globularity: 0.0330587	Sterimol/B1: 2.75201	Sterimol/B2: 2.85627	Sterimol/B3: 5.06105
Sterimol/B4: 7.38038	Sterimol/L: 21.1421

Surface and Volume Properties
Accessible surface: 718.112	Positive charged surface: 461.789	Negative charged surface: 256.323	Volume: 397.875
Hydrophobic surface: 570.662	Hydrophilic surface: 147.45

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

MMs00971724
CHEMDIV-ZINC04939103