MMsINC Database Search


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MMsINC code: MMs00783914

Type: Ionized
Formula: C₁₇H₂₅N₂O₂+

SMILES:

O1CCCC1C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C17H24N2O2/c20-17(16-7-4-12-21-16)18-15-8-10-19(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,18,20)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8328 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -2.65191	SlogP: 0.7955	Reactive groups: 0

Topological Properties
Globularity: 0.0775038	Sterimol/B1: 2.35739	Sterimol/B2: 3.51601	Sterimol/B3: 4.17069
Sterimol/B4: 6.89794	Sterimol/L: 16.5756

Surface and Volume Properties
Accessible surface: 562.677	Positive charged surface: 417.48	Negative charged surface: 145.197	Volume: 302.875
Hydrophobic surface: 486.02	Hydrophilic surface: 76.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00783913
CHEMBRIDGE-ZINC04750441