MMsINC Database Search


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MMsINC code: MMs02302932

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CCN1CCCCC1

InChI:

InChI=1/C13H18N2O2/c16-15(17)13-6-4-12(5-7-13)8-11-14-9-2-1-3-10-14/h4-7H,1-3,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2841 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.86218	SlogP: 2.62317	Reactive groups: 0

Topological Properties
Globularity: 0.0603142	Sterimol/B1: 2.3929	Sterimol/B2: 3.16787	Sterimol/B3: 3.42713
Sterimol/B4: 4.79882	Sterimol/L: 15.6099

Surface and Volume Properties
Accessible surface: 471.233	Positive charged surface: 299.162	Negative charged surface: 172.071	Volume: 233.625
Hydrophobic surface: 386.991	Hydrophilic surface: 84.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02302933
NCID-ZINC01666801