MMsINC Database Search


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MMsINC code: MMs00111619

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C(N1CCCCC1)c1ccccc1NC(=O)C

InChI:

InChI=1/C14H18N2O2/c1-11(17)15-13-8-4-3-7-12(13)14(18)16-9-5-2-6-10-16/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1188 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.38862	SlogP: 2.2711	Reactive groups: 0

Topological Properties
Globularity: 0.126349	Sterimol/B1: 2.05269	Sterimol/B2: 3.42	Sterimol/B3: 4.01481
Sterimol/B4: 8.61895	Sterimol/L: 12.0646

Surface and Volume Properties
Accessible surface: 470.594	Positive charged surface: 316.656	Negative charged surface: 153.939	Volume: 246.5
Hydrophobic surface: 406.338	Hydrophilic surface: 64.256

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.