MMsINC Database Search


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MMsINC code: MMs00800940

Type: Neutral
Formula: C₂₄H₂₈N₂O₂S

SMILES:

s1cccc1C1N(CCCN1Cc1ccc(OC)cc1)Cc1ccc(OC)cc1

InChI:

InChI=1/C24H28N2O2S/c1-27-21-10-6-19(7-11-21)17-25-14-4-15-26(24(25)23-5-3-16-29-23)18-20-8-12-22(28-2)13-9-20/h3,5-13,16,24H,4,14-15,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2991 kcal/mol

Physical Properties
Molecular Weight: 408.566 g/mol	logS: -4.82879	SlogP: 5.8003	Reactive groups: 0

Topological Properties
Globularity: 0.154279	Sterimol/B1: 2.34297	Sterimol/B2: 3.09851	Sterimol/B3: 5.92706
Sterimol/B4: 8.89053	Sterimol/L: 19.0656

Surface and Volume Properties
Accessible surface: 682.141	Positive charged surface: 477.368	Negative charged surface: 204.773	Volume: 407
Hydrophobic surface: 652.547	Hydrophilic surface: 29.594

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.