MMsINC Database Search


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MMsINC code: MMs02652306

Type: Neutral
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O(CC[N+]1(CCCC1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H22N2O2/c1-13(18)16-14-5-7-15(8-6-14)19-12-11-17(2)9-3-4-10-17/h5-8H,3-4,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7956 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -1.9646	SlogP: 2.2642	Reactive groups: 0

Topological Properties
Globularity: 0.0461657	Sterimol/B1: 3.51554	Sterimol/B2: 3.55624	Sterimol/B3: 3.92354
Sterimol/B4: 4.32764	Sterimol/L: 16.7034

Surface and Volume Properties
Accessible surface: 518.287	Positive charged surface: 389.552	Negative charged surface: 128.736	Volume: 273.25
Hydrophobic surface: 435.266	Hydrophilic surface: 83.021

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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Ions/Tautomers related molecules: no related molecules available.