MMsINC Database Search


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MMsINC code: MMs01672289

Type: Ionized
Formula: C₁₂H₁₉N₂O₂+

SMILES:

OCC[NH2+]C(C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C12H18N2O2/c1-9-3-5-11(6-4-9)14-12(16)10(2)13-7-8-15/h3-6,10,13,15H,7-8H2,1-2H3,(H,14,16)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6605 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -1.92811	SlogP: -0.12228	Reactive groups: 0

Topological Properties
Globularity: 0.0363078	Sterimol/B1: 3.1397	Sterimol/B2: 3.29419	Sterimol/B3: 3.48944
Sterimol/B4: 4.75992	Sterimol/L: 15.9945

Surface and Volume Properties
Accessible surface: 480.077	Positive charged surface: 338.865	Negative charged surface: 141.211	Volume: 235
Hydrophobic surface: 363.36	Hydrophilic surface: 116.717

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01672288
ENAMINE-ZINC06552494