MMsINC Database Search


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MMsINC code: MMs00092809

Type: Neutral
Formula: C₁₆H₁₇N₂O+

SMILES:

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

InChI:

InChI=1/C16H17N2O/c1-17-14-6-4-5-7-15(14)18(2)16(17)12-8-10-13(19-3)11-9-12/h4-11H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0683 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -4.30425	SlogP: 3.3968	Reactive groups: 0

Topological Properties
Globularity: 0.0355473	Sterimol/B1: 2.12114	Sterimol/B2: 2.54607	Sterimol/B3: 3.34186
Sterimol/B4: 6.85905	Sterimol/L: 15.8602

Surface and Volume Properties
Accessible surface: 478.768	Positive charged surface: 352.044	Negative charged surface: 126.724	Volume: 261.625
Hydrophobic surface: 410.1	Hydrophilic surface: 68.668

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.