MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00711794

Type: Neutral
Formula: C₁₂H₁₈N₂O₃

SMILES:

Oc1ccc(cc1[N+](=O)[O-])CN(CCCC)C

InChI:

InChI=1/C12H18N2O3/c1-3-4-7-13(2)9-10-5-6-12(15)11(8-10)14(16)17/h5-6,8,15H,3-4,7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1404 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -2.72881	SlogP: 2.7987	Reactive groups: 0

Topological Properties
Globularity: 0.0660068	Sterimol/B1: 2.18793	Sterimol/B2: 4.20022	Sterimol/B3: 4.40827
Sterimol/B4: 4.67132	Sterimol/L: 15.4897

Surface and Volume Properties
Accessible surface: 477.724	Positive charged surface: 313.473	Negative charged surface: 164.252	Volume: 234.125
Hydrophobic surface: 328.722	Hydrophilic surface: 149.002

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00711795
CHEMBRIDGE-ZINC02498591