MMsINC Database Search


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MMsINC code: MMs00338593

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)C(Oc1ccccc1)CC

InChI:

InChI=1/C16H24N2O3/c1-2-15(21-14-6-4-3-5-7-14)16(19)17-8-9-18-10-12-20-13-11-18/h3-7,15H,2,8-13H2,1H3,(H,17,19)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1796 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -2.30179	SlogP: -0.1247	Reactive groups: 0

Topological Properties
Globularity: 0.0680047	Sterimol/B1: 2.51987	Sterimol/B2: 3.60633	Sterimol/B3: 3.91774
Sterimol/B4: 8.62462	Sterimol/L: 14.54

Surface and Volume Properties
Accessible surface: 569.808	Positive charged surface: 432.987	Negative charged surface: 136.821	Volume: 304
Hydrophobic surface: 477.328	Hydrophilic surface: 92.48

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

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Parent related molecule:

MMs00338592
ASINEX-ZINC04454885