MMsINC Database Search


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MMsINC code: MMs00999302

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)-c1nc([nH]c1-c1cc(OC)ccc1)-c1cc(OC)ccc1

InChI:

InChI=1/C24H22N2O3/c1-27-19-10-4-7-16(13-19)22-23(17-8-5-11-20(14-17)28-2)26-24(25-22)18-9-6-12-21(15-18)29-3/h4-15H,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.554 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -7.61626	SlogP: 5.4365	Reactive groups: 0

Topological Properties
Globularity: 0.0411741	Sterimol/B1: 2.13052	Sterimol/B2: 3.62534	Sterimol/B3: 4.93689
Sterimol/B4: 10.3126	Sterimol/L: 18.0198

Surface and Volume Properties
Accessible surface: 682.47	Positive charged surface: 483.952	Negative charged surface: 198.518	Volume: 382.75
Hydrophobic surface: 634.384	Hydrophilic surface: 48.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.