MMsINC Database Search


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MMsINC code: MMs00124771

Type: Neutral
Formula: C₁₅H₁₆NO+

SMILES:

O=C(c1ccccc1)c1ccc[n+](c1)CCC

InChI:

InChI=1/C15H16NO/c1-2-10-16-11-6-9-14(12-16)15(17)13-7-4-3-5-8-13/h3-9,11-12H,2,10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5367 kcal/mol

Physical Properties
Molecular Weight: 226.299 g/mol	logS: -2.59815	SlogP: 2.8815	Reactive groups: 0

Topological Properties
Globularity: 0.0709539	Sterimol/B1: 2.53164	Sterimol/B2: 2.90667	Sterimol/B3: 4.14156
Sterimol/B4: 5.66117	Sterimol/L: 14.9524

Surface and Volume Properties
Accessible surface: 477.589	Positive charged surface: 308.983	Negative charged surface: 168.606	Volume: 239.25
Hydrophobic surface: 388.623	Hydrophilic surface: 88.966

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.