MMsINC Database Search


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MMsINC code: MMs02656743

Type: Neutral
Formula: C₁₃H₁₄NO+

SMILES:

O(Cc1ccccc1)c1ccc[n+](c1)C

InChI:

InChI=1/C13H14NO/c1-14-9-5-8-13(10-14)15-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6064 kcal/mol

Physical Properties
Molecular Weight: 200.261 g/mol	logS: -1.81464	SlogP: 2.7157	Reactive groups: 0

Topological Properties
Globularity: 0.0752788	Sterimol/B1: 2.35739	Sterimol/B2: 3.61731	Sterimol/B3: 3.61842
Sterimol/B4: 5.87546	Sterimol/L: 14.3538

Surface and Volume Properties
Accessible surface: 439.108	Positive charged surface: 314.472	Negative charged surface: 124.636	Volume: 210.625
Hydrophobic surface: 371.887	Hydrophilic surface: 67.221

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.