MMsINC Database Search


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MMsINC code: MMs00820454

Type: Ionized
Formula: C₁₄H₂₃N₂O₂+

SMILES:

OCC[NH+](Cc1ccc(NC(=O)C)cc1)CCC

InChI:

InChI=1/C14H22N2O2/c1-3-8-16(9-10-17)11-13-4-6-14(7-5-13)15-12(2)18/h4-7,17H,3,8-11H2,1-2H3,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9918 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -1.76783	SlogP: 0.6986	Reactive groups: 0

Topological Properties
Globularity: 0.0925402	Sterimol/B1: 2.46046	Sterimol/B2: 4.03382	Sterimol/B3: 4.04748
Sterimol/B4: 5.84629	Sterimol/L: 16.5422

Surface and Volume Properties
Accessible surface: 516.647	Positive charged surface: 382.545	Negative charged surface: 134.102	Volume: 270.875
Hydrophobic surface: 388.991	Hydrophilic surface: 127.656

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00820453
CHEMBRIDGE-ZINC04987619