MMsINC Database Search


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MMsINC code: MMs03276936

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

Oc1c2ncccc2c(cc1)CCCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4317 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -4.66149	SlogP: 4.06317	Reactive groups: 0

Topological Properties
Globularity: 0.0684903	Sterimol/B1: 2.30828	Sterimol/B2: 4.33139	Sterimol/B3: 4.8967
Sterimol/B4: 4.97206	Sterimol/L: 15.2779

Surface and Volume Properties
Accessible surface: 487.048	Positive charged surface: 347.443	Negative charged surface: 135.298	Volume: 246.5
Hydrophobic surface: 396.425	Hydrophilic surface: 90.623

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.