MMsINC Database Search


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MMsINC code: MMs01138000

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1cccc1CNC(=O)c1cc(n(c1C)-c1ccccc1)-c1cc(OC)ccc1

InChI:

InChI=1/C24H22N2O3/c1-17-22(24(27)25-16-21-12-7-13-29-21)15-23(18-8-6-11-20(14-18)28-2)26(17)19-9-4-3-5-10-19/h3-15H,16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.178 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -5.97052	SlogP: 5.25072	Reactive groups: 0

Topological Properties
Globularity: 0.0492415	Sterimol/B1: 1.969	Sterimol/B2: 3.21048	Sterimol/B3: 3.80258
Sterimol/B4: 11.8605	Sterimol/L: 16.7389

Surface and Volume Properties
Accessible surface: 680.659	Positive charged surface: 405.434	Negative charged surface: 275.225	Volume: 380.875
Hydrophobic surface: 606.269	Hydrophilic surface: 74.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.