MMsINC Database Search


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MMsINC code: MMs02429364

Type: Ionized
Formula: C₁₅H₁₉N₂O+

SMILES:

OCC1CC2[NH+](C1)CCc1c2[nH]c2c1cccc2

InChI:

InChI=1/C15H18N2O/c18-9-10-7-14-15-12(5-6-17(14)8-10)11-3-1-2-4-13(11)16-15/h1-4,10,14,16,18H,5-9H2/p+1/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9081 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -2.08303	SlogP: 0.75767	Reactive groups: 0

Topological Properties
Globularity: 0.0554864	Sterimol/B1: 2.69742	Sterimol/B2: 3.80952	Sterimol/B3: 4.45152
Sterimol/B4: 4.54279	Sterimol/L: 14.8465

Surface and Volume Properties
Accessible surface: 474.346	Positive charged surface: 356.563	Negative charged surface: 111.563	Volume: 246.875
Hydrophobic surface: 382.573	Hydrophilic surface: 91.773

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

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:

MMs02429363
NCID-ZINC05023720