MMsINC Database Search


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MMsINC code: MMs00719824

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

O(CCCOc1c2nc(ccc2ccc1)C)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C23H25NO3/c1-4-7-18-11-13-20(22(16-18)25-3)26-14-6-15-27-21-9-5-8-19-12-10-17(2)24-23(19)21/h4-5,7-13,16H,6,14-15H2,1-3H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.858 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -5.86115	SlogP: 5.43282	Reactive groups: 0

Topological Properties
Globularity: 0.00566841	Sterimol/B1: 2.375	Sterimol/B2: 2.50789	Sterimol/B3: 3.5409
Sterimol/B4: 8.5551	Sterimol/L: 21.3314

Surface and Volume Properties
Accessible surface: 718.249	Positive charged surface: 480.619	Negative charged surface: 231.378	Volume: 372.75
Hydrophobic surface: 670.174	Hydrophilic surface: 48.075

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.