MMsINC Database Search


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MMsINC code: MMs03003577

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CC(=O)N\N=C\c1ccc(OCC)cc1)c1ccc(cc1)CCC

InChI:

InChI=1/C20H24N2O3/c1-3-5-16-6-10-19(11-7-16)25-15-20(23)22-21-14-17-8-12-18(13-9-17)24-4-2/h6-14H,3-5,15H2,1-2H3,(H,22,23)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9647 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.49692	SlogP: 3.56687	Reactive groups: 0

Topological Properties
Globularity: 0.00843908	Sterimol/B1: 2.49664	Sterimol/B2: 3.46839	Sterimol/B3: 4.31119
Sterimol/B4: 4.66426	Sterimol/L: 24.3277

Surface and Volume Properties
Accessible surface: 695.032	Positive charged surface: 460.391	Negative charged surface: 234.641	Volume: 349.125
Hydrophobic surface: 546.804	Hydrophilic surface: 148.228

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.