MMsINC Database Search


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MMsINC code: MMs01738783

Type: Neutral
Formula: C₁₇H₁₉N₂O+

SMILES:

O(CC)c1ccc(cc1)-c1[n+](c2c(n1C)cccc2)C

InChI:

InChI=1/C17H19N2O/c1-4-20-14-11-9-13(10-12-14)17-18(2)15-7-5-6-8-16(15)19(17)3/h5-12H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9081 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -4.63146	SlogP: 3.7869	Reactive groups: 0

Topological Properties
Globularity: 0.0227821	Sterimol/B1: 2.69333	Sterimol/B2: 2.95546	Sterimol/B3: 4.37075
Sterimol/B4: 4.59913	Sterimol/L: 16.8913

Surface and Volume Properties
Accessible surface: 519.796	Positive charged surface: 368.375	Negative charged surface: 151.421	Volume: 278.125
Hydrophobic surface: 429.277	Hydrophilic surface: 90.519

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.