MMsINC Database Search


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MMsINC code: MMs00433485

Type: Neutral
Formula: C₁₆H₂₇N₂O₂+

SMILES:

O(CC[N+](CC)(CC)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H26N2O2/c1-5-18(6-2,7-3)12-13-20-16-10-8-15(9-11-16)17-14(4)19/h8-11H,5-7,12-13H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.584 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -2.39385	SlogP: 2.9003	Reactive groups: 0

Topological Properties
Globularity: 0.054826	Sterimol/B1: 2.29137	Sterimol/B2: 3.95129	Sterimol/B3: 4.57161
Sterimol/B4: 5.34419	Sterimol/L: 17.2543

Surface and Volume Properties
Accessible surface: 532.979	Positive charged surface: 372.66	Negative charged surface: 160.318	Volume: 297.875
Hydrophobic surface: 402.609	Hydrophilic surface: 130.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.