MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01533036

Type: Ionized
Formula: C₁₁H₁₉N₂O+

SMILES:

O(C)c1cc(ccc1)C([NH+](C)C)CN

InChI:

InChI=1/C11H18N2O/c1-13(2)11(8-12)9-5-4-6-10(7-9)14-3/h4-7,11H,8,12H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.297 kcal/mol

Physical Properties
Molecular Weight: 195.286 g/mol	logS: -0.97368	SlogP: -0.065	Reactive groups: 0

Topological Properties
Globularity: 0.153282	Sterimol/B1: 2.21083	Sterimol/B2: 3.85128	Sterimol/B3: 4.56761
Sterimol/B4: 5.53333	Sterimol/L: 12.3739

Surface and Volume Properties
Accessible surface: 436.14	Positive charged surface: 368.798	Negative charged surface: 67.3413	Volume: 216.5
Hydrophobic surface: 324.601	Hydrophilic surface: 111.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01533035
ENAMINE-ZINC04200311