MMsINC Database Search


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MMsINC code: MMs00695720

Type: Ionized
Formula: C₁₇H₂₅N₂O+

SMILES:

Oc1c2cc(ccc2nc(C)c1C[NH+](CCCC)C)C

InChI:

InChI=1/C17H24N2O/c1-5-6-9-19(4)11-15-13(3)18-16-8-7-12(2)10-14(16)17(15)20/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5116 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -3.29004	SlogP: 2.63844	Reactive groups: 0

Topological Properties
Globularity: 0.0526042	Sterimol/B1: 2.16857	Sterimol/B2: 3.72998	Sterimol/B3: 4.48306
Sterimol/B4: 5.44658	Sterimol/L: 17.9963

Surface and Volume Properties
Accessible surface: 555.831	Positive charged surface: 405.772	Negative charged surface: 144.872	Volume: 299.625
Hydrophobic surface: 461.738	Hydrophilic surface: 94.093

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:

MMs00695719
CHEMBRIDGE-ZINC01766128