MMsINC Database Search


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MMsINC code: MMs00710987

Type: Ionized
Formula: C₁₄H₂₀NO+

SMILES:

OC(C#CC[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C14H19NO/c1-3-15(4-2)12-8-11-14(16)13-9-6-5-7-10-13/h5-7,9-10,14,16H,3-4,12H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6217 kcal/mol

Physical Properties
Molecular Weight: 218.32 g/mol	logS: -2.61206	SlogP: 0.743608	Reactive groups: 0

Topological Properties
Globularity: 0.105169	Sterimol/B1: 3.10987	Sterimol/B2: 3.2147	Sterimol/B3: 4.11504
Sterimol/B4: 5.80878	Sterimol/L: 13.5238

Surface and Volume Properties
Accessible surface: 498.778	Positive charged surface: 342.986	Negative charged surface: 155.792	Volume: 248.25
Hydrophobic surface: 371.591	Hydrophilic surface: 127.187

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:

MMs00710986
CHEMBRIDGE-ZINC02493675