MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02711455

Type: Neutral
Formula: C₂₅H₃₂N₂O₂S

SMILES:

S1CCN(Cc2cc(OC)ccc12)C(=O)CCN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9492 kcal/mol

Physical Properties
Molecular Weight: 424.609 g/mol	logS: -5.19698	SlogP: 4.74067	Reactive groups: 0

Topological Properties
Globularity: 0.124449	Sterimol/B1: 2.26319	Sterimol/B2: 2.5071	Sterimol/B3: 7.44115
Sterimol/B4: 7.54193	Sterimol/L: 18.2999

Surface and Volume Properties
Accessible surface: 731.109	Positive charged surface: 533.221	Negative charged surface: 197.888	Volume: 428.625
Hydrophobic surface: 652.409	Hydrophilic surface: 78.7

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02711456
PUBCHEM-ZINC00600324