MMsINC Database Search


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MMsINC code: MMs00066954

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C)c1ccccc1CC(=O)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C20H24N2O3/c1-24-18-9-5-3-7-16(18)15-20(23)22-13-11-21(12-14-22)17-8-4-6-10-19(17)25-2/h3-10H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.192 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.45784	SlogP: 2.59507	Reactive groups: 0

Topological Properties
Globularity: 0.0466589	Sterimol/B1: 2.28996	Sterimol/B2: 3.27258	Sterimol/B3: 4.06428
Sterimol/B4: 7.49226	Sterimol/L: 17.4971

Surface and Volume Properties
Accessible surface: 627.882	Positive charged surface: 474.328	Negative charged surface: 153.554	Volume: 341.375
Hydrophobic surface: 587.586	Hydrophilic surface: 40.296

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.