MMsINC Database Search


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MMsINC code: MMs01329732

Type: Neutral
Formula: C₂₂H₁₈N₃O₂+

SMILES:

O=C(C(C(=O)c1cc[n+](cc1)C)=C1Nc2c(N1)cccc2)c1ccccc1

InChI:

InChI=1/C22H17N3O2/c1-25-13-11-16(12-14-25)21(27)19(20(26)15-7-3-2-4-8-15)22-23-17-9-5-6-10-18(17)24-22/h2-14,27H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.73 kcal/mol

Physical Properties
Molecular Weight: 356.405 g/mol	logS: -4.57354	SlogP: 3.6851	Reactive groups: 1

Topological Properties
Globularity: 0.15009	Sterimol/B1: 2.55047	Sterimol/B2: 3.07393	Sterimol/B3: 4.72399
Sterimol/B4: 10.8101	Sterimol/L: 15.9393

Surface and Volume Properties
Accessible surface: 616.577	Positive charged surface: 396.049	Negative charged surface: 220.528	Volume: 342.5
Hydrophobic surface: 487.079	Hydrophilic surface: 129.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.