MMsINC Database Search


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MMsINC code: MMs01373257

Type: Ionized
Formula: C₁₇H₂₅N₂O₂+

SMILES:

O=C(C[NH+]1CCC(CC1)C)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C17H24N2O2/c1-3-17(21)18-15-6-4-14(5-7-15)16(20)12-19-10-8-13(2)9-11-19/h4-7,13H,3,8-12H2,1-2H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8875 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.24388	SlogP: 1.5326	Reactive groups: 0

Topological Properties
Globularity: 0.0288229	Sterimol/B1: 2.68329	Sterimol/B2: 3.01275	Sterimol/B3: 3.74372
Sterimol/B4: 5.21339	Sterimol/L: 20.192

Surface and Volume Properties
Accessible surface: 583.668	Positive charged surface: 426.949	Negative charged surface: 156.719	Volume: 304.5
Hydrophobic surface: 453.773	Hydrophilic surface: 129.895

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

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Parent related molecule:

MMs01373256
ENAMINE-ZINC03326025