MMsINC Database Search


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MMsINC code: MMs03906545

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=Cc1[nH]c(C2C=C(CCC2)c2[nH]c(C=O)c(C)c2C)c(C)c1C

InChI:

InChI=1/C20H24N2O2/c1-11-13(3)19(21-17(11)9-23)15-6-5-7-16(8-15)20-14(4)12(2)18(10-24)22-20/h8-10,15,21-22H,5-7H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5809 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -2.47775	SlogP: 4.55258	Reactive groups: 1

Topological Properties
Globularity: 0.186566	Sterimol/B1: 2.92056	Sterimol/B2: 3.83762	Sterimol/B3: 5.57727
Sterimol/B4: 6.05414	Sterimol/L: 15.5445

Surface and Volume Properties
Accessible surface: 601.166	Positive charged surface: 398.454	Negative charged surface: 202.713	Volume: 332.875
Hydrophobic surface: 428.728	Hydrophilic surface: 172.438

Pharmacophoric Properties
Hydrogen bond donors: 2	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.