MMsINC Database Search


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MMsINC code: MMs01362207

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

OC(C[NH2+]C1CCCC1)c1ccccc1

InChI:

InChI=1/C13H19NO/c15-13(11-6-2-1-3-7-11)10-14-12-8-4-5-9-12/h1-3,6-7,12-15H,4-5,8-10H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4147 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.85437	SlogP: 1.3215	Reactive groups: 0

Topological Properties
Globularity: 0.0672446	Sterimol/B1: 2.63396	Sterimol/B2: 3.29166	Sterimol/B3: 4.10361
Sterimol/B4: 4.48095	Sterimol/L: 14.5037

Surface and Volume Properties
Accessible surface: 455.48	Positive charged surface: 334.082	Negative charged surface: 121.397	Volume: 226.5
Hydrophobic surface: 399.386	Hydrophilic surface: 56.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01362206
ENAMINE-ZINC03307909