MMsINC Database Search


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MMsINC code: MMs02252518

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(NCCCCC)\C=C\c1ccccc1

InChI:

InChI=1/C14H19NO/c1-2-3-7-12-15-14(16)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3,(H,15,16)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8124 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -3.59625	SlogP: 3.0062	Reactive groups: 0

Topological Properties
Globularity: 0.0100161	Sterimol/B1: 2.37535	Sterimol/B2: 2.37685	Sterimol/B3: 3.92951
Sterimol/B4: 4.07751	Sterimol/L: 18.3335

Surface and Volume Properties
Accessible surface: 503.058	Positive charged surface: 322.337	Negative charged surface: 180.72	Volume: 243
Hydrophobic surface: 429.725	Hydrophilic surface: 73.333

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.