MMsINC Database Search


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MMsINC code: MMs00334469

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O=C1CC(Cc2[nH]c(C(OCC=C)=O)c(c12)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H24N2O3/c1-5-10-26-21(25)20-13(2)19-17(22-20)11-15(12-18(19)24)14-6-8-16(9-7-14)23(3)4/h5-9,15,22H,1,10-12H2,2-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7027 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.17441	SlogP: 3.64459	Reactive groups: 0

Topological Properties
Globularity: 0.0440774	Sterimol/B1: 2.45725	Sterimol/B2: 3.51946	Sterimol/B3: 3.99832
Sterimol/B4: 8.96093	Sterimol/L: 19.8234

Surface and Volume Properties
Accessible surface: 648.3	Positive charged surface: 446.463	Negative charged surface: 201.837	Volume: 354.25
Hydrophobic surface: 484.585	Hydrophilic surface: 163.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.