MMsINC Database Search


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MMsINC code: MMs02302916

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

O=[N+]([O-])c1ccccc1CCNCCC

InChI:

InChI=1/C11H16N2O2/c1-2-8-12-9-7-10-5-3-4-6-11(10)13(14)15/h3-6,12H,2,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0917 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -2.50606	SlogP: 2.13687	Reactive groups: 0

Topological Properties
Globularity: 0.0644486	Sterimol/B1: 2.22258	Sterimol/B2: 3.92585	Sterimol/B3: 4.0227
Sterimol/B4: 5.01837	Sterimol/L: 14.7175

Surface and Volume Properties
Accessible surface: 443.955	Positive charged surface: 271.103	Negative charged surface: 172.852	Volume: 209.75
Hydrophobic surface: 343.813	Hydrophilic surface: 100.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02302917
NCID-ZINC01666791