MMsINC Database Search


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MMsINC code: MMs00025850

Type: Ionized
Formula: C₁₂H₁₇N₂O+

SMILES:

O=C(N1CC([NH2+]CC1)C)c1ccccc1

InChI:

InChI=1/C12H16N2O/c1-10-9-14(8-7-13-10)12(15)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4218 kcal/mol

Physical Properties
Molecular Weight: 205.281 g/mol	logS: -1.64362	SlogP: 0.0943	Reactive groups: 0

Topological Properties
Globularity: 0.145286	Sterimol/B1: 2.13265	Sterimol/B2: 3.23495	Sterimol/B3: 3.89731
Sterimol/B4: 6.90738	Sterimol/L: 12.0008

Surface and Volume Properties
Accessible surface: 431.98	Positive charged surface: 306.633	Negative charged surface: 125.347	Volume: 215.875
Hydrophobic surface: 339.793	Hydrophilic surface: 92.187

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:

MMs00025849
ALFAAESAR-ZINC05240503