MMsINC Database Search


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MMsINC code: MMs00685348

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C26H22N2O3/c1-2-31-22-15-13-19(14-16-22)25(29)27-20-9-6-10-21(17-20)28-26(30)24-12-5-8-18-7-3-4-11-23(18)24/h3-17H,2H2,1H3,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.511 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -7.58033	SlogP: 5.7431	Reactive groups: 0

Topological Properties
Globularity: 0.0292212	Sterimol/B1: 2.57564	Sterimol/B2: 4.25295	Sterimol/B3: 4.34389
Sterimol/B4: 7.08062	Sterimol/L: 23.0489

Surface and Volume Properties
Accessible surface: 715.798	Positive charged surface: 405.74	Negative charged surface: 299.757	Volume: 400.5
Hydrophobic surface: 620.095	Hydrophilic surface: 95.703

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.