MMsINC Database Search


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MMsINC code: MMs01728197

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(CCCC)c1ccc(cc1)\C=N\c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H23NO3/c1-3-5-14-24-19-12-6-16(7-13-19)15-21-18-10-8-17(9-11-18)20(22)23-4-2/h6-13,15H,3-5,14H2,1-2H3/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.27 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.11314	SlogP: 4.7928	Reactive groups: 0

Topological Properties
Globularity: 0.0133375	Sterimol/B1: 2.83907	Sterimol/B2: 3.41596	Sterimol/B3: 3.70044
Sterimol/B4: 5.05743	Sterimol/L: 23.7902

Surface and Volume Properties
Accessible surface: 666.979	Positive charged surface: 447.179	Negative charged surface: 219.8	Volume: 336.75
Hydrophobic surface: 559.484	Hydrophilic surface: 107.495

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.