MMsINC Database Search


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MMsINC code: MMs02241878

Type: Neutral
Formula: C₁₇H₁₆NO+

SMILES:

O(C)c1ccc(cc1)C[n+]1cc2c(cccc2)cc1

InChI:

InChI=1/C17H16NO/c1-19-17-8-6-14(7-9-17)12-18-11-10-15-4-2-3-5-16(15)13-18/h2-11,13H,12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3629 kcal/mol

Physical Properties
Molecular Weight: 250.321 g/mol	logS: -3.69252	SlogP: 3.4506	Reactive groups: 0

Topological Properties
Globularity: 0.13355	Sterimol/B1: 2.12567	Sterimol/B2: 4.18794	Sterimol/B3: 4.44026
Sterimol/B4: 5.83193	Sterimol/L: 15.1916

Surface and Volume Properties
Accessible surface: 499.068	Positive charged surface: 330.304	Negative charged surface: 157.697	Volume: 258.625
Hydrophobic surface: 456.884	Hydrophilic surface: 42.184

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.