MMsINC Database Search


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MMsINC code: MMs01988213

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

O(C)c1ccc(C[NH+]2CCNCC2CCO)c(C)c1C

InChI:

InChI=1/C16H26N2O2/c1-12-13(2)16(20-3)5-4-14(12)11-18-8-7-17-10-15(18)6-9-19/h4-5,15,17,19H,6-11H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6003 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -1.83172	SlogP: 0.31754	Reactive groups: 0

Topological Properties
Globularity: 0.126951	Sterimol/B1: 2.44687	Sterimol/B2: 3.07551	Sterimol/B3: 4.4983
Sterimol/B4: 6.98538	Sterimol/L: 15.3082

Surface and Volume Properties
Accessible surface: 535.733	Positive charged surface: 433.559	Negative charged surface: 102.173	Volume: 301
Hydrophobic surface: 444.79	Hydrophilic surface: 90.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01988212
IFLAB-ZINC01926583