MMsINC Database Search


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MMsINC code: MMs03003544

Type: Neutral
Formula: C₁₀H₁₉N₂O₂+

SMILES:

O(CC#CC[N+](CC)(CC)C)C(=O)N

InChI:

InChI=1/C10H18N2O2/c1-4-12(3,5-2)8-6-7-9-14-10(11)13/h4-5,8-9H2,1-3H3,(H-,11,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1336 kcal/mol

Physical Properties
Molecular Weight: 199.274 g/mol	logS: -1.29609	SlogP: 0.571508	Reactive groups: 0

Topological Properties
Globularity: 0.085163	Sterimol/B1: 2.21224	Sterimol/B2: 2.77586	Sterimol/B3: 3.79205
Sterimol/B4: 5.95557	Sterimol/L: 15.1648

Surface and Volume Properties
Accessible surface: 441.251	Positive charged surface: 329.186	Negative charged surface: 112.065	Volume: 208.75
Hydrophobic surface: 206.404	Hydrophilic surface: 234.847

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

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Ions/Tautomers related molecules: no related molecules available.