MMsINC Database Search


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MMsINC code: MMs03134080

Type: Ionized
Formula: C₁₇H₁₉N₂O+

SMILES:

[O-]c1ccc[nH+]c1C[NH+]1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C17H18N2O/c20-17-7-4-10-18-16(17)13-19-11-8-15(9-12-19)14-5-2-1-3-6-14/h1-8,10,20H,9,11-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6701 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -2.3149	SlogP: 1.7831	Reactive groups: 0

Topological Properties
Globularity: 0.0884413	Sterimol/B1: 3.10385	Sterimol/B2: 3.79782	Sterimol/B3: 4.39704
Sterimol/B4: 4.61893	Sterimol/L: 16.4913

Surface and Volume Properties
Accessible surface: 518.684	Positive charged surface: 351.544	Negative charged surface: 167.14	Volume: 277
Hydrophobic surface: 426.761	Hydrophilic surface: 91.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 2
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:

MMs03134079
PUBCHEM-ZINC04559222