MMsINC Database Search


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MMsINC code: MMs00699280

Type: Neutral
Formula: C₂₆H₂₈N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1)c1ccc(cc1C)C

InChI:

InChI=1/C26H28N2O2/c1-17-6-15-23(18(2)16-17)25(30)28-22-13-11-21(12-14-22)27-24(29)19-7-9-20(10-8-19)26(3,4)5/h6-16H,1-5H3,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.337 kcal/mol

Physical Properties
Molecular Weight: 400.522 g/mol	logS: -8.29228	SlogP: 6.10554	Reactive groups: 0

Topological Properties
Globularity: 0.0127698	Sterimol/B1: 3.37973	Sterimol/B2: 3.52148	Sterimol/B3: 3.70064
Sterimol/B4: 5.29765	Sterimol/L: 23.8148

Surface and Volume Properties
Accessible surface: 727.129	Positive charged surface: 437.603	Negative charged surface: 289.527	Volume: 410.875
Hydrophobic surface: 614.342	Hydrophilic surface: 112.787

Pharmacophoric Properties
Hydrogen bond donors: 2	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.