MMsINC Database Search


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MMsINC code: MMs00075033

Type: Ionized
Formula: C₁₅H₁₉N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+]1CCCC1)cccc2

InChI:

InChI=1/C15H18N2O/c1-11-13(10-17-8-4-5-9-17)15(18)12-6-2-3-7-14(12)16-11/h2-3,6-7H,4-5,8-10H2,1H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6064 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -2.3243	SlogP: 1.69392	Reactive groups: 0

Topological Properties
Globularity: 0.0842942	Sterimol/B1: 2.27834	Sterimol/B2: 3.31602	Sterimol/B3: 3.33174
Sterimol/B4: 7.05513	Sterimol/L: 14.4347

Surface and Volume Properties
Accessible surface: 472.35	Positive charged surface: 337.732	Negative charged surface: 128.802	Volume: 251.75
Hydrophobic surface: 409.012	Hydrophilic surface: 63.338

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:

MMs00075032
ASINEX-ZINC00101514