MMsINC Database Search


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MMsINC code: MMs00686439

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2cc(ccc2)C)cc1)CC

InChI:

InChI=1/C26H22N2O3/c1-3-31-26(30)18-11-13-20(14-12-18)27-25(29)22-16-24(19-8-6-7-17(2)15-19)28-23-10-5-4-9-21(22)23/h4-16H,3H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.711 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -7.52145	SlogP: 5.63922	Reactive groups: 0

Topological Properties
Globularity: 0.0132995	Sterimol/B1: 2.54318	Sterimol/B2: 3.86608	Sterimol/B3: 4.21529
Sterimol/B4: 9.10419	Sterimol/L: 21.6031

Surface and Volume Properties
Accessible surface: 725.916	Positive charged surface: 420.375	Negative charged surface: 294.166	Volume: 402.125
Hydrophobic surface: 617.11	Hydrophilic surface: 108.806

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.