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MMsINC code: MMs03165872

Type: Ionized
Formula: C₁₃H₁₉N₂O+

SMILES:

O=C(NC1CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C13H18N2O/c1-15-9-7-12(8-10-15)14-13(16)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0323 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -1.95689	SlogP: 0.0935	Reactive groups: 0

Topological Properties
Globularity: 0.0721225	Sterimol/B1: 3.29106	Sterimol/B2: 3.74948	Sterimol/B3: 3.86419
Sterimol/B4: 3.93017	Sterimol/L: 15.2068

Surface and Volume Properties
Accessible surface: 466.443	Positive charged surface: 346.19	Negative charged surface: 120.253	Volume: 232.25
Hydrophobic surface: 379.33	Hydrophilic surface: 87.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03165871
PUBCHEM-ZINC04749664