MMsINC Database Search


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MMsINC code: MMs01727902

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

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

InChI:

InChI=1/C19H23NO/c1-3-5-14-21-19-12-8-17(9-13-19)15-20-18-10-6-16(4-2)7-11-18/h6-13,15H,3-5,14H2,1-2H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0766 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -5.39334	SlogP: 5.17847	Reactive groups: 0

Topological Properties
Globularity: 0.0170275	Sterimol/B1: 2.60564	Sterimol/B2: 3.0785	Sterimol/B3: 3.28115
Sterimol/B4: 5.71414	Sterimol/L: 21.3727

Surface and Volume Properties
Accessible surface: 611.66	Positive charged surface: 410.276	Negative charged surface: 201.384	Volume: 310.25
Hydrophobic surface: 541.56	Hydrophilic surface: 70.1

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.