MMsINC Database Search


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MMsINC code: MMs00719953

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(CCOc1c2nc(ccc2ccc1)C)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C22H23NO3/c1-4-6-17-10-12-19(21(15-17)24-3)25-13-14-26-20-8-5-7-18-11-9-16(2)23-22(18)20/h4-12,15H,13-14H2,1-3H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.276 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -5.65938	SlogP: 5.04272	Reactive groups: 0

Topological Properties
Globularity: 0.0802203	Sterimol/B1: 2.80673	Sterimol/B2: 5.07717	Sterimol/B3: 5.49217
Sterimol/B4: 6.45429	Sterimol/L: 19.249

Surface and Volume Properties
Accessible surface: 687.805	Positive charged surface: 456.493	Negative charged surface: 225.346	Volume: 355.25
Hydrophobic surface: 641.044	Hydrophilic surface: 46.761

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.