MMsINC Database Search


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MMsINC code: MMs00334480

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C20H24N2O3/c1-5-25-20(24)19-12(2)18-16(21-19)10-14(11-17(18)23)13-6-8-15(9-7-13)22(3)4/h6-9,14,21H,5,10-11H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2027 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.00539	SlogP: 3.47849	Reactive groups: 0

Topological Properties
Globularity: 0.0465611	Sterimol/B1: 1.969	Sterimol/B2: 3.72946	Sterimol/B3: 3.80074
Sterimol/B4: 8.62605	Sterimol/L: 18.9517

Surface and Volume Properties
Accessible surface: 631.87	Positive charged surface: 457.523	Negative charged surface: 174.347	Volume: 338.625
Hydrophobic surface: 504.588	Hydrophilic surface: 127.282

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.