MMsINC Database Search


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MMsINC code: MMs00702004

Type: Neutral
Formula: C₁₆H₂₅NO

SMILES:

O=C(Nc1ccc(cc1)CCCC)C(CC)CC

InChI:

InChI=1/C16H25NO/c1-4-7-8-13-9-11-15(12-10-13)17-16(18)14(5-2)6-3/h9-12,14H,4-8H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4189 kcal/mol

Physical Properties
Molecular Weight: 247.382 g/mol	logS: -5.04789	SlogP: 4.40387	Reactive groups: 0

Topological Properties
Globularity: 0.0530503	Sterimol/B1: 2.5201	Sterimol/B2: 3.72972	Sterimol/B3: 4.56385
Sterimol/B4: 4.79329	Sterimol/L: 17.9151

Surface and Volume Properties
Accessible surface: 543.762	Positive charged surface: 378.022	Negative charged surface: 165.74	Volume: 279
Hydrophobic surface: 452.414	Hydrophilic surface: 91.348

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.