MMsINC Database Search


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MMsINC code: MMs02244453

Type: Ionized
Formula: C₁₂H₁₆NO+

SMILES:

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

InChI:

InChI=1/C12H15NO/c1-13(2)12(9-6-10-14)11-7-4-3-5-8-11/h3-5,7-8,12,14H,10H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2405 kcal/mol

Physical Properties
Molecular Weight: 190.266 g/mol	logS: -1.95764	SlogP: -0.036592	Reactive groups: 0

Topological Properties
Globularity: 0.170964	Sterimol/B1: 2.39062	Sterimol/B2: 3.57379	Sterimol/B3: 3.65981
Sterimol/B4: 6.99989	Sterimol/L: 12.0562

Surface and Volume Properties
Accessible surface: 438.929	Positive charged surface: 321.838	Negative charged surface: 117.091	Volume: 214
Hydrophobic surface: 303.635	Hydrophilic surface: 135.294

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

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Parent related molecule:

MMs02244452
NCID-ZINC01589072