MMsINC Database Search


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MMsINC code: MMs02219624

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(Nc1ccc(cc1)CCCCCc1ccccc1)C

InChI:

InChI=1/C19H23NO/c1-16(21)20-19-14-12-18(13-15-19)11-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,12-15H,3,6-7,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0269 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -5.63129	SlogP: 4.60044	Reactive groups: 0

Topological Properties
Globularity: 0.0543007	Sterimol/B1: 2.76315	Sterimol/B2: 3.77047	Sterimol/B3: 3.86256
Sterimol/B4: 5.37595	Sterimol/L: 19.8075

Surface and Volume Properties
Accessible surface: 594.972	Positive charged surface: 380.511	Negative charged surface: 214.461	Volume: 306.25
Hydrophobic surface: 543.961	Hydrophilic surface: 51.011

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