MMsINC Database Search


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MMsINC code: MMs00282423

Type: Neutral
Formula: C₂₂H₂₀N₃O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)C[n+]1cc2nc(n(c2cc1)C)-c1ccccc1

InChI:

InChI=1/C22H20N3O2/c1-24-20-12-13-25(15-21(26)16-8-10-18(27-2)11-9-16)14-19(20)23-22(24)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.424 kcal/mol

Physical Properties
Molecular Weight: 358.421 g/mol	logS: -5.14536	SlogP: 4.0449	Reactive groups: 0

Topological Properties
Globularity: 0.0316988	Sterimol/B1: 2.5716	Sterimol/B2: 3.49951	Sterimol/B3: 3.61676
Sterimol/B4: 7.31536	Sterimol/L: 21.5958

Surface and Volume Properties
Accessible surface: 638.887	Positive charged surface: 429.278	Negative charged surface: 209.609	Volume: 352.125
Hydrophobic surface: 551.256	Hydrophilic surface: 87.631

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.