MMsINC Database Search


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MMsINC code: MMs02649360

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1CN1CCCCCC1

InChI:

InChI=1/C13H18N2O3/c16-13-6-5-12(15(17)18)9-11(13)10-14-7-3-1-2-4-8-14/h5-6,9,16H,1-4,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7823 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.64053	SlogP: 2.9428	Reactive groups: 0

Topological Properties
Globularity: 0.171367	Sterimol/B1: 2.34361	Sterimol/B2: 4.08809	Sterimol/B3: 4.66862
Sterimol/B4: 4.8114	Sterimol/L: 13.0377

Surface and Volume Properties
Accessible surface: 456.781	Positive charged surface: 291.87	Negative charged surface: 164.911	Volume: 240.125
Hydrophobic surface: 332.02	Hydrophilic surface: 124.761

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

MMs02649361
PUBCHEM-ZINC00278192