MMsINC Database Search


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MMsINC code: MMs00013175

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

O(CC)c1ccc(cc1)C(=O)NCCC[NH+](CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7713 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -2.63829	SlogP: 1.1299	Reactive groups: 0

Topological Properties
Globularity: 0.0653953	Sterimol/B1: 2.19497	Sterimol/B2: 2.97307	Sterimol/B3: 4.8549
Sterimol/B4: 6.58051	Sterimol/L: 18.7285

Surface and Volume Properties
Accessible surface: 604.788	Positive charged surface: 450.196	Negative charged surface: 154.592	Volume: 309.125
Hydrophobic surface: 476.268	Hydrophilic surface: 128.52

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

search links for this molecule:

Parent related molecule:

MMs00013174
ACROSORGANICS-ZINC02170250