MMsINC Database Search


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MMsINC code: MMs00538324

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(Nc1ccc(cc1)CC#N)CCCCC

InChI:

InChI=1/C14H18N2O/c1-2-3-4-5-14(17)16-13-8-6-12(7-9-13)10-11-15/h6-9H,2-5,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7125 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -3.75416	SlogP: 3.27145	Reactive groups: 0

Topological Properties
Globularity: 0.025578	Sterimol/B1: 2.69878	Sterimol/B2: 3.38309	Sterimol/B3: 3.7033
Sterimol/B4: 4.33941	Sterimol/L: 18.1332

Surface and Volume Properties
Accessible surface: 507.619	Positive charged surface: 345.026	Negative charged surface: 162.593	Volume: 247.125
Hydrophobic surface: 364.514	Hydrophilic surface: 143.105

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.