MMsINC Database Search


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MMsINC code: MMs00822573

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

OC1CCC[NH+](C1)Cc1ccc(cc1)C

InChI:

InChI=1/C13H19NO/c1-11-4-6-12(7-5-11)9-14-8-2-3-13(15)10-14/h4-7,13,15H,2-3,8-10H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6921 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -2.0557	SlogP: 0.80102	Reactive groups: 0

Topological Properties
Globularity: 0.108279	Sterimol/B1: 2.5667	Sterimol/B2: 3.82908	Sterimol/B3: 3.95502
Sterimol/B4: 4.38346	Sterimol/L: 14.3141

Surface and Volume Properties
Accessible surface: 452.55	Positive charged surface: 333.488	Negative charged surface: 119.062	Volume: 228.375
Hydrophobic surface: 383.263	Hydrophilic surface: 69.287

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:

MMs00822572
CHEMBRIDGE-ZINC04990219