MMsINC Database Search


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MMsINC code: MMs00112603

Type: Neutral
Formula: C₁₅H₁₇N₂O₂+

SMILES:

O(CC[n+]1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H16N2O2/c1-13(18)16-14-5-7-15(8-6-14)19-12-11-17-9-3-2-4-10-17/h2-10H,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.461 kcal/mol

Physical Properties
Molecular Weight: 257.313 g/mol	logS: -2.05053	SlogP: 2.2779	Reactive groups: 0

Topological Properties
Globularity: 0.0429356	Sterimol/B1: 2.71823	Sterimol/B2: 3.42334	Sterimol/B3: 3.8125
Sterimol/B4: 5.15036	Sterimol/L: 17.6128

Surface and Volume Properties
Accessible surface: 520.107	Positive charged surface: 348.283	Negative charged surface: 171.824	Volume: 259.375
Hydrophobic surface: 427.976	Hydrophilic surface: 92.131

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.