MMsINC Database Search


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MMsINC code: MMs00083989

Type: Neutral
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O(CC[N+]1(CCCCC1)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C15H22N2O2/c1-17(10-6-3-7-11-17)12-13-19-15(18)16-14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8303 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.18545	SlogP: 2.8656	Reactive groups: 0

Topological Properties
Globularity: 0.0844927	Sterimol/B1: 2.84936	Sterimol/B2: 3.80438	Sterimol/B3: 4.72885
Sterimol/B4: 5.17206	Sterimol/L: 14.8244

Surface and Volume Properties
Accessible surface: 505.665	Positive charged surface: 381.304	Negative charged surface: 124.361	Volume: 271.75
Hydrophobic surface: 433.069	Hydrophilic surface: 72.596

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