MMsINC Database Search


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MMsINC code: MMs00820367

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CN1CC(CCC1)C

InChI:

InChI=1/C13H18N2O2/c1-11-4-3-7-14(9-11)10-12-5-2-6-13(8-12)15(16)17/h2,5-6,8,11H,3-4,7,9-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8738 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -3.00248	SlogP: 3.0931	Reactive groups: 0

Topological Properties
Globularity: 0.0983491	Sterimol/B1: 3.45705	Sterimol/B2: 3.4942	Sterimol/B3: 3.58706
Sterimol/B4: 4.92769	Sterimol/L: 14.0965

Surface and Volume Properties
Accessible surface: 459.353	Positive charged surface: 286.746	Negative charged surface: 172.607	Volume: 234.625
Hydrophobic surface: 350.047	Hydrophilic surface: 109.306

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

MMs00820368
CHEMBRIDGE-ZINC04987458