MMsINC Database Search


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MMsINC code: MMs02666470

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(NCCc1ccccc1)C1CCCC1

InChI:

InChI=1/C14H19NO/c16-14(13-8-4-5-9-13)15-11-10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8699 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.93178	SlogP: 2.53547	Reactive groups: 0

Topological Properties
Globularity: 0.0604355	Sterimol/B1: 2.65497	Sterimol/B2: 3.54016	Sterimol/B3: 3.54198
Sterimol/B4: 3.98335	Sterimol/L: 15.7125

Surface and Volume Properties
Accessible surface: 480.764	Positive charged surface: 327.816	Negative charged surface: 152.949	Volume: 236.5
Hydrophobic surface: 441.868	Hydrophilic surface: 38.896

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.