MMsINC Database Search


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MMsINC code: MMs02418695

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC1CCCN(C1)CCc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H18N2O3/c16-13-2-1-8-14(10-13)9-7-11-3-5-12(6-4-11)15(17)18/h3-6,13,16H,1-2,7-10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3079 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.45787	SlogP: 1.59397	Reactive groups: 0

Topological Properties
Globularity: 0.0585843	Sterimol/B1: 2.40774	Sterimol/B2: 2.64015	Sterimol/B3: 4.11259
Sterimol/B4: 4.74552	Sterimol/L: 15.6384

Surface and Volume Properties
Accessible surface: 482.94	Positive charged surface: 302.256	Negative charged surface: 180.685	Volume: 239.375
Hydrophobic surface: 350.31	Hydrophilic surface: 132.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02418696
NCID-ZINC04962041