MMsINC Database Search


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MMsINC code: MMs01298211

Type: Neutral
Formula: C₂₁H₁₈N₃O₂+

SMILES:

O=C1NC(=O)Nc2[n+](c(cc(c12)C)C)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H17N3O2/c1-13-12-14(2)24(19-18(13)20(25)23-21(26)22-19)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,23,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4269 kcal/mol

Physical Properties
Molecular Weight: 344.394 g/mol	logS: -5.89819	SlogP: 3.52244	Reactive groups: 0

Topological Properties
Globularity: 0.0543183	Sterimol/B1: 3.11361	Sterimol/B2: 3.4046	Sterimol/B3: 4.15771
Sterimol/B4: 6.61353	Sterimol/L: 17.147

Surface and Volume Properties
Accessible surface: 573.948	Positive charged surface: 318.115	Negative charged surface: 247.531	Volume: 326.375
Hydrophobic surface: 436.633	Hydrophilic surface: 137.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.