MMsINC Database Search


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MMsINC code: MMs02683378

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(CC)c1cc(ccc1OCC)\C=N\c1ccc(OCC)cc1

InChI:

InChI=1/C19H23NO3/c1-4-21-17-10-8-16(9-11-17)20-14-15-7-12-18(22-5-2)19(13-15)23-6-3/h7-14H,4-6H2,1-3H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1397 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.44239	SlogP: 4.6333	Reactive groups: 0

Topological Properties
Globularity: 0.018882	Sterimol/B1: 2.74413	Sterimol/B2: 3.37364	Sterimol/B3: 5.07094
Sterimol/B4: 6.08459	Sterimol/L: 19.849

Surface and Volume Properties
Accessible surface: 652.421	Positive charged surface: 456.44	Negative charged surface: 195.98	Volume: 326.75
Hydrophobic surface: 547.287	Hydrophilic surface: 105.134

Pharmacophoric Properties
Hydrogen bond donors: 0	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.