MMsINC Database Search


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MMsINC code: MMs03846939

Type: Ionized
Formula: C₁₁H₁₇N₂O+

SMILES:

OC(C1CC[NH+](C1)C)c1cccnc1

InChI:

InChI=1/C11H16N2O/c1-13-6-4-10(8-13)11(14)9-3-2-5-12-7-9/h2-3,5,7,10-11,14H,4,6,8H2,1H3/p+1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0861 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -0.1982	SlogP: -0.2549	Reactive groups: 0

Topological Properties
Globularity: 0.153024	Sterimol/B1: 2.50069	Sterimol/B2: 3.20441	Sterimol/B3: 4.00549
Sterimol/B4: 5.6208	Sterimol/L: 12.3947

Surface and Volume Properties
Accessible surface: 409.429	Positive charged surface: 342.103	Negative charged surface: 67.3269	Volume: 205.75
Hydrophobic surface: 311.921	Hydrophilic surface: 97.508

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:

MMs03846938
PUBCHEM-ZINC06712499