MMsINC Database Search


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MMsINC code: MMs03399360

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O(CCCCCC)c1ccc(cc1)\C=N\c1ccccc1

InChI:

InChI=1/C19H23NO/c1-2-3-4-8-15-21-19-13-11-17(12-14-19)16-20-18-9-6-5-7-10-18/h5-7,9-14,16H,2-4,8,15H2,1H3/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2955 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -5.43464	SlogP: 5.3963	Reactive groups: 0

Topological Properties
Globularity: 0.0137453	Sterimol/B1: 2.77739	Sterimol/B2: 2.82202	Sterimol/B3: 3.40742
Sterimol/B4: 5.72397	Sterimol/L: 21.7965

Surface and Volume Properties
Accessible surface: 614.199	Positive charged surface: 411.35	Negative charged surface: 202.849	Volume: 310.25
Hydrophobic surface: 567.671	Hydrophilic surface: 46.528

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.