MMsINC Database Search


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MMsINC code: MMs02303264

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

OC(C1[NH+](CCCC1)C)c1ccccc1

InChI:

InChI=1/C13H19NO/c1-14-10-6-5-9-12(14)13(15)11-7-3-2-4-8-11/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7929 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.78355	SlogP: 0.8827	Reactive groups: 0

Topological Properties
Globularity: 0.261644	Sterimol/B1: 2.10511	Sterimol/B2: 3.85002	Sterimol/B3: 4.19464
Sterimol/B4: 6.6511	Sterimol/L: 11.423

Surface and Volume Properties
Accessible surface: 425.841	Positive charged surface: 323.061	Negative charged surface: 102.781	Volume: 227.5
Hydrophobic surface: 355.871	Hydrophilic surface: 69.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02303263
NCID-ZINC01667106