MMsINC Database Search


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MMsINC code: MMs00288857

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CC)c1ccc(N2CC(CC2=O)C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C20H22N2O3/c1-2-25-18-10-8-17(9-11-18)22-14-16(12-19(22)23)20(24)21-13-15-6-4-3-5-7-15/h3-11,16H,2,12-14H2,1H3,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1074 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.58628	SlogP: 3.021	Reactive groups: 0

Topological Properties
Globularity: 0.0509737	Sterimol/B1: 2.8484	Sterimol/B2: 3.16083	Sterimol/B3: 5.15749
Sterimol/B4: 5.83126	Sterimol/L: 20.6689

Surface and Volume Properties
Accessible surface: 632.098	Positive charged surface: 401.313	Negative charged surface: 230.785	Volume: 333.625
Hydrophobic surface: 524.967	Hydrophilic surface: 107.131

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.