MMsINC Database Search


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MMsINC code: MMs02193938

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(CC)c1cc(O)c(cc1)\C=N\C(C)c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-3-20-16-10-9-15(17(19)11-16)12-18-13(2)14-7-5-4-6-8-14/h4-13,19H,3H2,1-2H3/b18-12+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9962 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.59651	SlogP: 4.0665	Reactive groups: 0

Topological Properties
Globularity: 0.0743539	Sterimol/B1: 3.57155	Sterimol/B2: 3.8578	Sterimol/B3: 3.95122
Sterimol/B4: 4.94019	Sterimol/L: 17.1302

Surface and Volume Properties
Accessible surface: 547.569	Positive charged surface: 361.272	Negative charged surface: 186.297	Volume: 281.5
Hydrophobic surface: 454.044	Hydrophilic surface: 93.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.