MMsINC Database Search


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MMsINC code: MMs03778895

Type: Neutral
Formula: C₁₈H₁₇N₂O₂+

SMILES:

O(C(=O)c1ccc(cc1)-c1n(c2[n+](c1)cccc2)CC=C)C

InChI:

InChI=1/C18H17N2O2/c1-3-11-20-16(13-19-12-5-4-6-17(19)20)14-7-9-15(10-8-14)18(21)22-2/h3-10,12-13H,1,11H2,2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9537 kcal/mol

Physical Properties
Molecular Weight: 293.346 g/mol	logS: -4.75005	SlogP: 3.1328	Reactive groups: 0

Topological Properties
Globularity: 0.0202802	Sterimol/B1: 2.8805	Sterimol/B2: 2.90789	Sterimol/B3: 4.49844
Sterimol/B4: 6.16218	Sterimol/L: 17.0193

Surface and Volume Properties
Accessible surface: 546.139	Positive charged surface: 369.804	Negative charged surface: 176.335	Volume: 290
Hydrophobic surface: 405.856	Hydrophilic surface: 140.283

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.