MMsINC Database Search


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MMsINC code: MMs02125325

Type: Ionized
Formula: C₁₄H₁₉N₂O+

SMILES:

Oc1cc2c([nH]cc2C2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C14H18N2O/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17)8-12(13)14/h2-3,8-10,15,17H,4-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7173 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -1.6483	SlogP: 1.2656	Reactive groups: 0

Topological Properties
Globularity: 0.066191	Sterimol/B1: 3.21097	Sterimol/B2: 3.37554	Sterimol/B3: 3.90955
Sterimol/B4: 5.30318	Sterimol/L: 14.1895

Surface and Volume Properties
Accessible surface: 458.978	Positive charged surface: 347.855	Negative charged surface: 107.295	Volume: 240.5
Hydrophobic surface: 320.641	Hydrophilic surface: 138.337

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02125324
LOPAC-ZINC00007339