MMsINC Database Search


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MMsINC code: MMs00726910

Type: Ionized
Formula: C₁₇H₂₆N₃O₂+

SMILES:

O=C(N1CC[NH+](CC1)C)c1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C17H25N3O2/c1-3-4-5-16(21)18-15-8-6-14(7-9-15)17(22)20-12-10-19(2)11-13-20/h6-9H,3-5,10-13H2,1-2H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8513 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -2.88902	SlogP: 0.7858	Reactive groups: 0

Topological Properties
Globularity: 0.0415087	Sterimol/B1: 3.35797	Sterimol/B2: 3.44622	Sterimol/B3: 4.11852
Sterimol/B4: 5.23188	Sterimol/L: 20.4141

Surface and Volume Properties
Accessible surface: 609.718	Positive charged surface: 474.34	Negative charged surface: 135.378	Volume: 318.375
Hydrophobic surface: 464.729	Hydrophilic surface: 144.989

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:

MMs00726909
CHEMBRIDGE-ZINC02850912