MMsINC Database Search


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MMsINC code: MMs02223200

Type: Neutral
Formula: C₁₆H₁₂NO₂+

SMILES:

O1c2c(OC1)cc1c(c3c4[n+](CCc4ccc3)c1)c2

InChI:

InChI=1/C16H12NO2/c1-2-10-4-5-17-8-11-6-14-15(19-9-18-14)7-13(11)12(3-1)16(10)17/h1-3,6-8H,4-5,9H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2758 kcal/mol

Physical Properties
Molecular Weight: 250.277 g/mol	logS: -3.85989	SlogP: 2.83167	Reactive groups: 0

Topological Properties
Globularity: 0.0168405	Sterimol/B1: 2.34499	Sterimol/B2: 2.53784	Sterimol/B3: 2.74542
Sterimol/B4: 7.06746	Sterimol/L: 13.6807

Surface and Volume Properties
Accessible surface: 444.916	Positive charged surface: 297.572	Negative charged surface: 130.737	Volume: 234.25
Hydrophobic surface: 356.268	Hydrophilic surface: 88.648

Pharmacophoric Properties
Hydrogen bond donors: 0	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.