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MMsINC code: MMs00820498

Type: Ionized
Formula: C₁₅H₂₃N₂O+

SMILES:

O=C(Nc1ccc(cc1)C[NH+]1CC(CCC1)C)C

InChI:

InChI=1/C15H22N2O/c1-12-4-3-9-17(10-12)11-14-5-7-15(8-6-14)16-13(2)18/h5-8,12H,3-4,9-11H2,1-2H3,(H,16,18)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9959 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -2.39731	SlogP: 1.7262	Reactive groups: 0

Topological Properties
Globularity: 0.0693827	Sterimol/B1: 2.91766	Sterimol/B2: 2.97863	Sterimol/B3: 4.15485
Sterimol/B4: 5.07437	Sterimol/L: 16.9542

Surface and Volume Properties
Accessible surface: 516.158	Positive charged surface: 377.035	Negative charged surface: 139.123	Volume: 269.625
Hydrophobic surface: 426.343	Hydrophilic surface: 89.815

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

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:

MMs00820497
CHEMBRIDGE-ZINC04987760