MMsINC Database Search


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MMsINC code: MMs03151208

Type: Neutral
Formula: C₁₆H₁₇N₂O₂+

SMILES:

O(C(=O)C[n+]1ccc2c([nH]c3c2cccc3)c1C)CC

InChI:

InChI=1/C16H16N2O2/c1-3-20-15(19)10-18-9-8-13-12-6-4-5-7-14(12)17-16(13)11(18)2/h4-9H,3,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4778 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -3.18171	SlogP: 2.74652	Reactive groups: 1

Topological Properties
Globularity: 0.0558739	Sterimol/B1: 2.41884	Sterimol/B2: 4.02469	Sterimol/B3: 4.21773
Sterimol/B4: 4.45552	Sterimol/L: 16.8045

Surface and Volume Properties
Accessible surface: 515.168	Positive charged surface: 331.669	Negative charged surface: 172.129	Volume: 265.125
Hydrophobic surface: 419.954	Hydrophilic surface: 95.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.