MMsINC Database Search


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MMsINC code: MMs00077260

Type: Ionized
Formula: C₁₅H₂₃N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C(C)C)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9144 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -2.16325	SlogP: 0.36457	Reactive groups: 0

Topological Properties
Globularity: 0.0787191	Sterimol/B1: 2.3397	Sterimol/B2: 3.76983	Sterimol/B3: 3.91974
Sterimol/B4: 5.32163	Sterimol/L: 16.405

Surface and Volume Properties
Accessible surface: 513.92	Positive charged surface: 371.572	Negative charged surface: 142.349	Volume: 270.75
Hydrophobic surface: 433.816	Hydrophilic surface: 80.104

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00077259
ASINEX-ZINC00115756