MMsINC Database Search


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MMsINC code: MMs03161335

Type: Neutral
Formula: C₂₅H₃₀N₂O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)\C=C(/C(=O)Nc1ccccc1C)\C#N)C(C)(C)C

InChI:

InChI=1/C25H30N2O2/c1-16-10-8-9-11-21(16)27-23(29)18(15-26)12-17-13-19(24(2,3)4)22(28)20(14-17)25(5,6)7/h8-14,28H,1-7H3,(H,27,29)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.248 kcal/mol

Physical Properties
Molecular Weight: 390.527 g/mol	logS: -7.45843	SlogP: 5.8413	Reactive groups: 0

Topological Properties
Globularity: 0.0405297	Sterimol/B1: 3.59754	Sterimol/B2: 3.84748	Sterimol/B3: 4.05812
Sterimol/B4: 7.79379	Sterimol/L: 17.9081

Surface and Volume Properties
Accessible surface: 677.714	Positive charged surface: 411.204	Negative charged surface: 266.51	Volume: 405.375
Hydrophobic surface: 501.147	Hydrophilic surface: 176.567

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.