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MMsINC code: MMs02848579

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O(C(=O)Nc1ccccc1C)C1CCN(C1)C

InChI:

InChI=1/C13H18N2O2/c1-10-5-3-4-6-12(10)14-13(16)17-11-7-8-15(2)9-11/h3-6,11H,7-9H2,1-2H3,(H,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2306 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.07276	SlogP: 2.24762	Reactive groups: 0

Topological Properties
Globularity: 0.0741089	Sterimol/B1: 2.03772	Sterimol/B2: 3.46332	Sterimol/B3: 4.46773
Sterimol/B4: 6.73782	Sterimol/L: 14.8548

Surface and Volume Properties
Accessible surface: 479.973	Positive charged surface: 354.969	Negative charged surface: 125.004	Volume: 238.375
Hydrophobic surface: 431.735	Hydrophilic surface: 48.238

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

MMs02848580
PUBCHEM-ZINC02010161