MMsINC Database Search


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MMsINC code: MMs00412706

Type: Neutral
Formula: C₂₅H₂₅N₂OS+

SMILES:

s1c2c([n+](C)c1\C=C\c1ccc(N(C)c3ccc(OCC)cc3)cc1)cccc2

InChI:

InChI=1/C25H25N2OS/c1-4-28-22-16-14-21(15-17-22)26(2)20-12-9-19(10-13-20)11-18-25-27(3)23-7-5-6-8-24(23)29-25/h5-18H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.538 kcal/mol

Physical Properties
Molecular Weight: 401.554 g/mol	logS: -6.14757	SlogP: 6.422	Reactive groups: 0

Topological Properties
Globularity: 0.0204697	Sterimol/B1: 2.18269	Sterimol/B2: 3.34403	Sterimol/B3: 4.17935
Sterimol/B4: 9.54112	Sterimol/L: 21.9064

Surface and Volume Properties
Accessible surface: 725.869	Positive charged surface: 459.416	Negative charged surface: 266.453	Volume: 406.625
Hydrophobic surface: 658.555	Hydrophilic surface: 67.314

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.