MMsINC Database Search


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MMsINC code: MMs02326547

Type: Neutral
Formula: C₁₆H₁₄ClN₂O+

SMILES:

Clc1cc2[n+](ccc(Nc3ccc(O)cc3)c2cc1)C

InChI:

InChI=1/C16H13ClN2O/c1-19-9-8-15(14-7-2-11(17)10-16(14)19)18-12-3-5-13(20)6-4-12/h2-10,20H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.649 kcal/mol

Physical Properties
Molecular Weight: 285.754 g/mol	logS: -3.8357	SlogP: 4.1261	Reactive groups: 0

Topological Properties
Globularity: 0.0338395	Sterimol/B1: 2.32192	Sterimol/B2: 2.56839	Sterimol/B3: 3.17259
Sterimol/B4: 7.48942	Sterimol/L: 15.7275

Surface and Volume Properties
Accessible surface: 500.361	Positive charged surface: 289.944	Negative charged surface: 205.477	Volume: 265.25
Hydrophobic surface: 393.413	Hydrophilic surface: 106.948

Pharmacophoric Properties
Hydrogen bond donors: 1	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.