MMsINC Database Search


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MMsINC code: MMs01773236

Type: Neutral
Formula: C₂₄H₁₇O+

SMILES:

[o+]1c2c(cccc2)c(C#Cc2ccccc2)c(C)c1-c1ccccc1

InChI:

InChI=1/C24H17O/c1-18-21(17-16-19-10-4-2-5-11-19)22-14-8-9-15-23(22)25-24(18)20-12-6-3-7-13-20/h2-15H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.18 kcal/mol

Physical Properties
Molecular Weight: 321.399 g/mol	logS: -8.32981	SlogP: 6.08913	Reactive groups: 0

Topological Properties
Globularity: 0.0244161	Sterimol/B1: 3.08675	Sterimol/B2: 3.17883	Sterimol/B3: 3.20355
Sterimol/B4: 8.96121	Sterimol/L: 17.0131

Surface and Volume Properties
Accessible surface: 593.243	Positive charged surface: 307.945	Negative charged surface: 277.557	Volume: 334.375
Hydrophobic surface: 579.818	Hydrophilic surface: 13.425

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