MMsINC Database Search


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MMsINC code: MMs00109685

Type: Ionized
Formula: C₁₅H₂₃N₂O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C15H22N2O4/c1-19-13-9-12(10-14(11-13)20-2)15(18)16-3-4-17-5-7-21-8-6-17/h9-11H,3-8H2,1-2H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8057 kcal/mol

Physical Properties
Molecular Weight: 295.359 g/mol	logS: -1.79675	SlogP: -0.6513	Reactive groups: 0

Topological Properties
Globularity: 0.0325792	Sterimol/B1: 2.49803	Sterimol/B2: 2.99122	Sterimol/B3: 3.94433
Sterimol/B4: 7.60438	Sterimol/L: 16.5282

Surface and Volume Properties
Accessible surface: 569.352	Positive charged surface: 481.261	Negative charged surface: 88.0909	Volume: 296.125
Hydrophobic surface: 472.832	Hydrophilic surface: 96.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00109684
ASINEX-ZINC00288333