MMsINC Database Search


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MMsINC code: MMs02861120

Type: Ionized
Formula: C₁₁H₁₇N₂O+

SMILES:

OC(C[NH2+]C1CC1)c1cc(N)ccc1

InChI:

InChI=1/C11H16N2O/c12-9-3-1-2-8(6-9)11(14)7-13-10-4-5-10/h1-3,6,10-11,13-14H,4-5,7,12H2/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0469 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -1.17171	SlogP: 0.1235	Reactive groups: 0

Topological Properties
Globularity: 0.0810399	Sterimol/B1: 2.49248	Sterimol/B2: 3.07501	Sterimol/B3: 4.19872
Sterimol/B4: 5.59394	Sterimol/L: 14.0104

Surface and Volume Properties
Accessible surface: 441.339	Positive charged surface: 315.191	Negative charged surface: 126.148	Volume: 206.75
Hydrophobic surface: 272.722	Hydrophilic surface: 168.617

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02861119
PUBCHEM-ZINC02035641