MMsINC Database Search


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MMsINC code: MMs03256209

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

Oc1c2nc(ccc2ccc1)CCCCCC

InChI:

InChI=1/C15H19NO/c1-2-3-4-5-8-13-11-10-12-7-6-9-14(17)15(12)16-13/h6-7,9-11,17H,2-5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3446 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -4.18751	SlogP: 4.06317	Reactive groups: 0

Topological Properties
Globularity: 0.0413235	Sterimol/B1: 2.54858	Sterimol/B2: 3.50695	Sterimol/B3: 4.13131
Sterimol/B4: 5.62816	Sterimol/L: 16.5061

Surface and Volume Properties
Accessible surface: 497.221	Positive charged surface: 339.09	Negative charged surface: 153.135	Volume: 247.25
Hydrophobic surface: 417.059	Hydrophilic surface: 80.162

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.