MMsINC Database Search


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MMsINC code: MMs01998086

Type: Ionized
Formula: C₁₆H₂₇N₂O₃+

SMILES:

O(CC(O)CN1CC[NH+](CC1)CCO)c1ccccc1C

InChI:

InChI=1/C16H26N2O3/c1-14-4-2-3-5-16(14)21-13-15(20)12-18-8-6-17(7-9-18)10-11-19/h2-5,15,19-20H,6-13H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1795 kcal/mol

Physical Properties
Molecular Weight: 295.403 g/mol	logS: -1.11088	SlogP: -1.07248	Reactive groups: 0

Topological Properties
Globularity: 0.0407192	Sterimol/B1: 2.18983	Sterimol/B2: 3.18465	Sterimol/B3: 4.33119
Sterimol/B4: 6.4522	Sterimol/L: 18.8441

Surface and Volume Properties
Accessible surface: 589.52	Positive charged surface: 457.5	Negative charged surface: 132.02	Volume: 310
Hydrophobic surface: 491.552	Hydrophilic surface: 97.968

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01998085
IFLAB-ZINC02710226