MMsINC Database Search


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MMsINC code: MMs02636340

Type: Neutral
Formula: C₁₂H₁₇N₂O₂+

SMILES:

O([n+]1ccccc1C)C(=O)N1CCCCC1

InChI:

InChI=1/C12H17N2O2/c1-11-7-3-6-10-14(11)16-12(15)13-8-4-2-5-9-13/h3,6-7,10H,2,4-5,8-9H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1558 kcal/mol

Physical Properties
Molecular Weight: 221.28 g/mol	logS: -1.22769	SlogP: 1.31702	Reactive groups: 0

Topological Properties
Globularity: 0.114191	Sterimol/B1: 2.19183	Sterimol/B2: 3.57011	Sterimol/B3: 3.98589
Sterimol/B4: 6.38747	Sterimol/L: 13.6109

Surface and Volume Properties
Accessible surface: 444.027	Positive charged surface: 325.551	Negative charged surface: 118.477	Volume: 221.25
Hydrophobic surface: 404.563	Hydrophilic surface: 39.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.