MMsINC Database Search


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MMsINC code: MMs03616629

Type: Neutral
Formula: C₂₄H₂₈N₂O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)\C=C(/C(=O)Nc1ccccc1)\C#N)C(C)(C)C

InChI:

InChI=1/C24H28N2O2/c1-23(2,3)19-13-16(14-20(21(19)27)24(4,5)6)12-17(15-25)22(28)26-18-10-8-7-9-11-18/h7-14,27H,1-6H3,(H,26,28)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.616 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -7.29796	SlogP: 5.53288	Reactive groups: 0

Topological Properties
Globularity: 0.191729	Sterimol/B1: 3.34278	Sterimol/B2: 4.08718	Sterimol/B3: 5.64594
Sterimol/B4: 7.86415	Sterimol/L: 15.8972

Surface and Volume Properties
Accessible surface: 630.347	Positive charged surface: 375.812	Negative charged surface: 254.535	Volume: 390.25
Hydrophobic surface: 426.917	Hydrophilic surface: 203.43

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.