MMsINC Database Search


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MMsINC code: MMs00589755

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(NC1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C14H19NO/c1-11-7-9-12(10-8-11)14(16)15-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.871 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -3.47607	SlogP: 3.05752	Reactive groups: 0

Topological Properties
Globularity: 0.0480096	Sterimol/B1: 2.96435	Sterimol/B2: 3.11881	Sterimol/B3: 3.41956
Sterimol/B4: 4.33623	Sterimol/L: 15.2937

Surface and Volume Properties
Accessible surface: 467.967	Positive charged surface: 314.427	Negative charged surface: 153.54	Volume: 232.875
Hydrophobic surface: 432.129	Hydrophilic surface: 35.838

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.