MMsINC Database Search


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MMsINC code: MMs02171589

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

OCCCCn1c2c(cc1-c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3189 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.16497	SlogP: 4.3472	Reactive groups: 0

Topological Properties
Globularity: 0.0609081	Sterimol/B1: 3.05556	Sterimol/B2: 3.20496	Sterimol/B3: 3.20652
Sterimol/B4: 9.40896	Sterimol/L: 13.0053

Surface and Volume Properties
Accessible surface: 519.639	Positive charged surface: 313.003	Negative charged surface: 201.874	Volume: 279.625
Hydrophobic surface: 461.121	Hydrophilic surface: 58.518

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.