MMsINC Database Search


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MMsINC code: MMs03003174

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(NCCCCCC)\C=C\c1ccccc1

InChI:

InChI=1/C15H21NO/c1-2-3-4-8-13-16-15(17)12-11-14-9-6-5-7-10-14/h5-7,9-12H,2-4,8,13H2,1H3,(H,16,17)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7863 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -4.11147	SlogP: 3.3963	Reactive groups: 0

Topological Properties
Globularity: 0.00967902	Sterimol/B1: 2.3761	Sterimol/B2: 2.37633	Sterimol/B3: 3.50868
Sterimol/B4: 4.69485	Sterimol/L: 19.5938

Surface and Volume Properties
Accessible surface: 538.533	Positive charged surface: 356.201	Negative charged surface: 182.333	Volume: 258.125
Hydrophobic surface: 462.442	Hydrophilic surface: 76.091

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.