MMsINC Database Search


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MMsINC code: MMs00348830

Type: Neutral
Formula: C₂₅H₂₉N₂OS+

SMILES:

S\1c2cc(ccc2N(CCC)/C/1=C/c1[n+](c2cc(OC)ccc2cc1)CCC)C

InChI:

InChI=1/C25H29N2OS/c1-5-13-26-20(10-8-19-9-11-21(28-4)17-23(19)26)16-25-27(14-6-2)22-12-7-18(3)15-24(22)29-25/h7-12,15-17H,5-6,13-14H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.481 kcal/mol

Physical Properties
Molecular Weight: 405.586 g/mol	logS: -6.47539	SlogP: 6.44142	Reactive groups: 0

Topological Properties
Globularity: 0.0598584	Sterimol/B1: 2.36761	Sterimol/B2: 3.35535	Sterimol/B3: 4.21117
Sterimol/B4: 9.50196	Sterimol/L: 18.9977

Surface and Volume Properties
Accessible surface: 682.977	Positive charged surface: 448.995	Negative charged surface: 229.017	Volume: 414.875
Hydrophobic surface: 577.63	Hydrophilic surface: 105.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.