MMsINC Database Search


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MMsINC code: MMs00255419

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)NCCCCC

InChI:

InChI=1/C14H21NO2/c1-3-5-6-11-15-14(16)12-7-9-13(10-8-12)17-4-2/h7-10H,3-6,11H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2336 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.46802	SlogP: 3.0053	Reactive groups: 0

Topological Properties
Globularity: 0.0129665	Sterimol/B1: 2.37533	Sterimol/B2: 2.37563	Sterimol/B3: 3.04852
Sterimol/B4: 5.59295	Sterimol/L: 18.3486

Surface and Volume Properties
Accessible surface: 529.111	Positive charged surface: 375.397	Negative charged surface: 153.714	Volume: 252.75
Hydrophobic surface: 434.291	Hydrophilic surface: 94.82

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.