MMsINC Database Search


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MMsINC code: MMs01660499

Type: Ionized
Formula: C₂₃H₃₇N₂O₂+

SMILES:

O(CC(=O)NCC1([NH+]2CCCCC2)CCCCC1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C23H36N2O2/c1-18-14-19(2)22(20(3)15-18)27-16-21(26)24-17-23(10-6-4-7-11-23)25-12-8-5-9-13-25/h14-15H,4-13,16-17H2,1-3H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8942 kcal/mol

Physical Properties
Molecular Weight: 373.561 g/mol	logS: -4.50148	SlogP: 2.87856	Reactive groups: 0

Topological Properties
Globularity: 0.138254	Sterimol/B1: 3.14977	Sterimol/B2: 5.7854	Sterimol/B3: 5.94794
Sterimol/B4: 5.98186	Sterimol/L: 16.3052

Surface and Volume Properties
Accessible surface: 641.682	Positive charged surface: 499.295	Negative charged surface: 142.388	Volume: 404.125
Hydrophobic surface: 609.715	Hydrophilic surface: 31.967

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:

MMs01660498
ENAMINE-ZINC06280417