MMsINC Database Search


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MMsINC code: MMs03435289

Type: Neutral
Formula: C₁₈H₁₅N₂O₂+

SMILES:

Oc1ccc(cc1)-c1nc[n+](cc1)CC(=O)c1ccccc1

InChI:

InChI=1/C18H14N2O2/c21-16-8-6-14(7-9-16)17-10-11-20(13-19-17)12-18(22)15-4-2-1-3-5-15/h1-11,13H,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0232 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -4.28984	SlogP: 2.891	Reactive groups: 0

Topological Properties
Globularity: 0.0492044	Sterimol/B1: 3.53253	Sterimol/B2: 3.5597	Sterimol/B3: 3.6356
Sterimol/B4: 3.91667	Sterimol/L: 18.9468

Surface and Volume Properties
Accessible surface: 547.648	Positive charged surface: 321.464	Negative charged surface: 220.231	Volume: 285.125
Hydrophobic surface: 416.688	Hydrophilic surface: 130.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.