MMsINC Database Search


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MMsINC code: MMs01113759

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CCOc1ccc(cc1)\C=N\NC(=O)C)c1cc(cc(c1)C)CC

InChI:

InChI=1/C20H24N2O3/c1-4-17-11-15(2)12-20(13-17)25-10-9-24-19-7-5-18(6-8-19)14-21-22-16(3)23/h5-8,11-14H,4,9-10H2,1-3H3,(H,22,23)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0024 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.13577	SlogP: 3.48519	Reactive groups: 0

Topological Properties
Globularity: 0.0275122	Sterimol/B1: 2.37317	Sterimol/B2: 3.46204	Sterimol/B3: 3.69806
Sterimol/B4: 7.74719	Sterimol/L: 21.3083

Surface and Volume Properties
Accessible surface: 695.703	Positive charged surface: 453.477	Negative charged surface: 242.226	Volume: 349.125
Hydrophobic surface: 569.482	Hydrophilic surface: 126.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.