MMsINC Database Search


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MMsINC code: MMs00707152

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

Oc1ccc2c(cccc2)c1\C=N\CCc1ccccc1

InChI:

InChI=1/C19H17NO/c21-19-11-10-16-8-4-5-9-17(16)18(19)14-20-13-12-15-6-2-1-3-7-15/h1-11,14,21H,12-13H2/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6485 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -4.83106	SlogP: 4.20697	Reactive groups: 0

Topological Properties
Globularity: 0.0186149	Sterimol/B1: 2.96124	Sterimol/B2: 2.97769	Sterimol/B3: 4.27541
Sterimol/B4: 5.78539	Sterimol/L: 17.0253

Surface and Volume Properties
Accessible surface: 539.567	Positive charged surface: 318.41	Negative charged surface: 211.587	Volume: 286.125
Hydrophobic surface: 488.466	Hydrophilic surface: 51.101

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

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Ions/Tautomers related molecules: no related molecules available.