MMsINC Database Search


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MMsINC code: MMs00646123

Type: Neutral
Formula: C₂₅H₂₆N₂OS

SMILES:

S=C(N1CCN(CC1)c1cc(ccc1)C)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C25H26N2OS/c1-20-6-5-9-23(18-20)26-14-16-27(17-15-26)25(29)22-10-12-24(13-11-22)28-19-21-7-3-2-4-8-21/h2-13,18H,14-17,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.492 kcal/mol

Physical Properties
Molecular Weight: 402.562 g/mol	logS: -7.05971	SlogP: 5.33812	Reactive groups: 0

Topological Properties
Globularity: 0.028919	Sterimol/B1: 3.3596	Sterimol/B2: 4.20107	Sterimol/B3: 4.37246
Sterimol/B4: 7.58854	Sterimol/L: 21.9223

Surface and Volume Properties
Accessible surface: 725.046	Positive charged surface: 426.612	Negative charged surface: 298.433	Volume: 404.5
Hydrophobic surface: 642.128	Hydrophilic surface: 82.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.