MMsINC Database Search


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MMsINC code: MMs00271966

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

OCCCc1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C18H19NO/c20-12-6-9-16-14-19(13-15-7-2-1-3-8-15)18-11-5-4-10-17(16)18/h1-5,7-8,10-11,14,20H,6,9,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.805 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -3.37095	SlogP: 3.88087	Reactive groups: 0

Topological Properties
Globularity: 0.0810006	Sterimol/B1: 2.18884	Sterimol/B2: 3.49774	Sterimol/B3: 4.93922
Sterimol/B4: 7.22471	Sterimol/L: 15.5355

Surface and Volume Properties
Accessible surface: 524.456	Positive charged surface: 332.735	Negative charged surface: 187.53	Volume: 282.875
Hydrophobic surface: 452.394	Hydrophilic surface: 72.062

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.