MMsINC Database Search


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MMsINC code: MMs00824131

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(CC)c1cc2c(cc(cc2)/C(=N/O)/C2CCCCC2)cc1

InChI:

InChI=1/C19H23NO2/c1-2-22-18-11-10-15-12-17(9-8-16(15)13-18)19(20-21)14-6-4-3-5-7-14/h8-14,21H,2-7H2,1H3/b20-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3298 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -5.615	SlogP: 4.9971	Reactive groups: 0

Topological Properties
Globularity: 0.0452237	Sterimol/B1: 3.11642	Sterimol/B2: 3.20997	Sterimol/B3: 3.61479
Sterimol/B4: 6.17228	Sterimol/L: 18.2763

Surface and Volume Properties
Accessible surface: 571.252	Positive charged surface: 392.213	Negative charged surface: 167.912	Volume: 308.375
Hydrophobic surface: 480.605	Hydrophilic surface: 90.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.