MMsINC Database Search


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MMsINC code: MMs03263028

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C)c1ccccc1CC(=O)NCCCCC

InChI:

InChI=1/C14H21NO2/c1-3-4-7-10-15-14(16)11-12-8-5-6-9-13(12)17-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6382 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.20228	SlogP: 2.54407	Reactive groups: 0

Topological Properties
Globularity: 0.0474645	Sterimol/B1: 2.3301	Sterimol/B2: 4.10258	Sterimol/B3: 4.73748
Sterimol/B4: 4.87719	Sterimol/L: 17.0019

Surface and Volume Properties
Accessible surface: 520.056	Positive charged surface: 398.125	Negative charged surface: 121.931	Volume: 254.625
Hydrophobic surface: 452.118	Hydrophilic surface: 67.938

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.