MMsINC Database Search


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MMsINC code: MMs02306268

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O(N)CCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H19NO/c17-18-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3264 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -4.00792	SlogP: 3.489	Reactive groups: 0

Topological Properties
Globularity: 0.197982	Sterimol/B1: 2.51753	Sterimol/B2: 3.48296	Sterimol/B3: 4.28852
Sterimol/B4: 7.76847	Sterimol/L: 14.4027

Surface and Volume Properties
Accessible surface: 508.564	Positive charged surface: 321.61	Negative charged surface: 186.954	Volume: 258.75
Hydrophobic surface: 431.892	Hydrophilic surface: 76.672

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.