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MMsINC code: MMs02942835

Type: Neutral
Formula: C₂₁H₂₆N₂O₂S

SMILES:

S=C(Nc1cc(OC)c(OC)cc1)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C21H26N2O2S/c1-24-19-9-8-18(15-20(19)25-2)22-21(26)23-12-10-17(11-13-23)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.398 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -5.64807	SlogP: 4.35527	Reactive groups: 0

Topological Properties
Globularity: 0.0414295	Sterimol/B1: 2.7637	Sterimol/B2: 3.87274	Sterimol/B3: 4.14323
Sterimol/B4: 6.76499	Sterimol/L: 19.8044

Surface and Volume Properties
Accessible surface: 657.576	Positive charged surface: 469.224	Negative charged surface: 188.352	Volume: 365.75
Hydrophobic surface: 580.828	Hydrophilic surface: 76.748

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: no related molecules available.