MMsINC Database Search


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MMsINC code: MMs00362250

Type: Ionized
Formula: C₁₅H₂₃N₂O+

SMILES:

O\N=C\1/CC([NH+](CC/1C)CCc1ccccc1)C

InChI:

InChI=1/C15H22N2O/c1-12-11-17(13(2)10-15(12)16-18)9-8-14-6-4-3-5-7-14/h3-7,12-13,18H,8-11H2,1-2H3/p+1/b16-15-/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8799 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -1.88164	SlogP: 1.37247	Reactive groups: 0

Topological Properties
Globularity: 0.087697	Sterimol/B1: 2.31227	Sterimol/B2: 3.08884	Sterimol/B3: 3.51865
Sterimol/B4: 7.20605	Sterimol/L: 15.3193

Surface and Volume Properties
Accessible surface: 508.117	Positive charged surface: 350.944	Negative charged surface: 157.173	Volume: 268
Hydrophobic surface: 396.837	Hydrophilic surface: 111.28

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

MMs00362249
ASINEX-ZINC04712814