MMsINC Database Search


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MMsINC code: MMs02276225

Type: Ionized
Formula: C₁₂H₁₆NO+

SMILES:

OCC[NH+](Cc1ccccc1)CC#C

InChI:

InChI=1/C12H15NO/c1-2-8-13(9-10-14)11-12-6-4-3-5-7-12/h1,3-7,14H,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.016 kcal/mol

Physical Properties
Molecular Weight: 190.266 g/mol	logS: -1.94805	SlogP: -0.036592	Reactive groups: 0

Topological Properties
Globularity: 0.119618	Sterimol/B1: 2.4591	Sterimol/B2: 3.17749	Sterimol/B3: 3.46395
Sterimol/B4: 7.07445	Sterimol/L: 12.4525

Surface and Volume Properties
Accessible surface: 425.373	Positive charged surface: 283.573	Negative charged surface: 141.8	Volume: 214
Hydrophobic surface: 354.406	Hydrophilic surface: 70.967

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

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:

MMs02276224
NCID-ZINC01631189