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MMsINC code: MMs00776765

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=[N+]([O-])c1ccccc1CNC1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6006 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -3.38675	SlogP: 3.2835	Reactive groups: 0

Topological Properties
Globularity: 0.0714456	Sterimol/B1: 2.40971	Sterimol/B2: 3.09295	Sterimol/B3: 3.43011
Sterimol/B4: 6.36821	Sterimol/L: 14.2129

Surface and Volume Properties
Accessible surface: 454.279	Positive charged surface: 290.435	Negative charged surface: 163.845	Volume: 233.25
Hydrophobic surface: 383.486	Hydrophilic surface: 70.793

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

MMs00776766
CHEMBRIDGE-ZINC04685560