MMsINC Database Search


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MMsINC code: MMs02672724

Type: Neutral
Formula: C₁₆H₁₉N₂O+

SMILES:

O(C)c1cc2[nH]c3c(c2cc1)cc[n+](CCC)c3C

InChI:

InChI=1/C16H18N2O/c1-4-8-18-9-7-14-13-6-5-12(19-3)10-15(13)17-16(14)11(18)2/h5-7,9-10H,4,8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1934 kcal/mol

Physical Properties
Molecular Weight: 255.341 g/mol	logS: -3.02569	SlogP: 3.60202	Reactive groups: 0

Topological Properties
Globularity: 0.0255345	Sterimol/B1: 2.47721	Sterimol/B2: 3.58943	Sterimol/B3: 4.24029
Sterimol/B4: 4.25309	Sterimol/L: 17.0334

Surface and Volume Properties
Accessible surface: 503.783	Positive charged surface: 354.43	Negative charged surface: 138.027	Volume: 264
Hydrophobic surface: 429.044	Hydrophilic surface: 74.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.