MMsINC Database Search


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MMsINC code: MMs00058345

Type: Ionized
Formula: C₁₀H₁₅N₂O+

SMILES:

[O-][n+]1cc(ccc1)C1[NH+](CCC1)C

InChI:

InChI=1/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1989 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -0.85947	SlogP: -0.2349	Reactive groups: 0

Topological Properties
Globularity: 0.202913	Sterimol/B1: 2.20506	Sterimol/B2: 2.22841	Sterimol/B3: 4.60566
Sterimol/B4: 5.22099	Sterimol/L: 11.2781

Surface and Volume Properties
Accessible surface: 380.471	Positive charged surface: 262.02	Negative charged surface: 118.451	Volume: 187.375
Hydrophobic surface: 300.344	Hydrophilic surface: 80.127

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00058344
APOLLO-ZINC04285733