MMsINC Database Search


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MMsINC code: MMs03584840

Type: Neutral
Formula: C₂₁H₁₈N₃O₂+

SMILES:

O(C)c1ccc(cc1O)C1[n+]2c([nH]c3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C21H17N3O2/c1-26-19-11-10-13(12-18(19)25)20-22-15-7-3-2-6-14(15)21-23-16-8-4-5-9-17(16)24(20)21/h2-12,20H,1H3,(H2,22,23,25)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.472 kcal/mol

Physical Properties
Molecular Weight: 344.394 g/mol	logS: -5.64222	SlogP: 3.9045	Reactive groups: 0

Topological Properties
Globularity: 0.213467	Sterimol/B1: 2.32379	Sterimol/B2: 4.18422	Sterimol/B3: 5.7951
Sterimol/B4: 8.485	Sterimol/L: 14.0054

Surface and Volume Properties
Accessible surface: 573.948	Positive charged surface: 382.016	Negative charged surface: 191.932	Volume: 326.625
Hydrophobic surface: 451.517	Hydrophilic surface: 122.431

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

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.