MMsINC Database Search


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MMsINC code: MMs00778236

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

O(CCCCOc1c2ncccc2ccc1)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C23H25NO3/c1-3-8-18-12-13-20(22(17-18)25-2)26-15-4-5-16-27-21-11-6-9-19-10-7-14-24-23(19)21/h3,6-14,17H,4-5,15-16H2,1-2H3/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.092 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -5.74953	SlogP: 5.5145	Reactive groups: 0

Topological Properties
Globularity: 0.00522221	Sterimol/B1: 2.37907	Sterimol/B2: 2.38268	Sterimol/B3: 2.68815
Sterimol/B4: 8.97709	Sterimol/L: 22.0788

Surface and Volume Properties
Accessible surface: 712.946	Positive charged surface: 494.589	Negative charged surface: 212.099	Volume: 376.25
Hydrophobic surface: 659.664	Hydrophilic surface: 53.282

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.