MMsINC Database Search


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MMsINC code: MMs00416454

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

O(C)c1cc2c(ncc(C(OCC)=O)c2NC(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C26H24N2O3/c1-3-31-26(29)22-17-27-23-15-14-20(30-2)16-21(23)25(22)28-24(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-17,24H,3H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.788 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -6.065	SlogP: 5.7171	Reactive groups: 0

Topological Properties
Globularity: 0.133065	Sterimol/B1: 2.45274	Sterimol/B2: 4.76244	Sterimol/B3: 4.78784
Sterimol/B4: 9.45267	Sterimol/L: 16.3939

Surface and Volume Properties
Accessible surface: 677.214	Positive charged surface: 460.804	Negative charged surface: 213.312	Volume: 405
Hydrophobic surface: 606.268	Hydrophilic surface: 70.946

Pharmacophoric Properties
Hydrogen bond donors: 1	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.