MMsINC Database Search


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MMsINC code: MMs02817881

Type: Ionized
Formula: C₁₄H₁₉N₂O+

SMILES:

Oc1c2ncccc2ccc1C[NH+](CC)CC

InChI:

InChI=1/C14H18N2O/c1-3-16(4-2)10-12-8-7-11-6-5-9-15-13(11)14(12)17/h5-9,17H,3-4,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.644 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -2.11295	SlogP: 1.6315	Reactive groups: 0

Topological Properties
Globularity: 0.17468	Sterimol/B1: 2.57711	Sterimol/B2: 3.09205	Sterimol/B3: 5.98307
Sterimol/B4: 6.14965	Sterimol/L: 13.1815

Surface and Volume Properties
Accessible surface: 465.461	Positive charged surface: 339.862	Negative charged surface: 120.39	Volume: 247
Hydrophobic surface: 376.666	Hydrophilic surface: 88.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02817880
PUBCHEM-ZINC01653588