MMsINC Database Search


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MMsINC code: MMs02993957

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

Oc1ccc(N2C3=C(C(CC2=O)c2ccccc2)C(=O)CC(C3)(C)C)cc1

InChI:

InChI=1/C23H23NO3/c1-23(2)13-19-22(20(26)14-23)18(15-6-4-3-5-7-15)12-21(27)24(19)16-8-10-17(25)11-9-16/h3-11,18,25H,12-14H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.637 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -4.91092	SlogP: 4.5559	Reactive groups: 1

Topological Properties
Globularity: 0.302371	Sterimol/B1: 2.54421	Sterimol/B2: 4.02356	Sterimol/B3: 6.46054
Sterimol/B4: 6.56473	Sterimol/L: 14.4168

Surface and Volume Properties
Accessible surface: 579.49	Positive charged surface: 345.566	Negative charged surface: 233.925	Volume: 352.5
Hydrophobic surface: 438.472	Hydrophilic surface: 141.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.