MMsINC Database Search


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MMsINC code: MMs00797551

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3725 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -1.64063	SlogP: -0.04488	Reactive groups: 0

Topological Properties
Globularity: 0.0324594	Sterimol/B1: 2.471	Sterimol/B2: 3.41761	Sterimol/B3: 4.33045
Sterimol/B4: 5.25708	Sterimol/L: 18.7957

Surface and Volume Properties
Accessible surface: 575.131	Positive charged surface: 438.074	Negative charged surface: 137.057	Volume: 301.875
Hydrophobic surface: 494.807	Hydrophilic surface: 80.324

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00797550
CHEMBRIDGE-ZINC04840089