MMsINC Database Search


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MMsINC code: MMs03625994

Type: Neutral
Formula: C₂₃H₁₆N₃O₃+

SMILES:

O1c2c(C=C(C(=O)Nc3cc(ccc3)-c3[nH]c4[n+](c3)cccc4)C1=O)cccc2

InChI:

InChI=1/C23H15N3O3/c27-22(18-13-16-6-1-2-9-20(16)29-23(18)28)24-17-8-5-7-15(12-17)19-14-26-11-4-3-10-21(26)25-19/h1-14H,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.714 kcal/mol

Physical Properties
Molecular Weight: 382.399 g/mol	logS: -7.37022	SlogP: 3.3615	Reactive groups: 0

Topological Properties
Globularity: 0.00990511	Sterimol/B1: 2.40247	Sterimol/B2: 3.26588	Sterimol/B3: 3.50666
Sterimol/B4: 8.89514	Sterimol/L: 19.7423

Surface and Volume Properties
Accessible surface: 640.741	Positive charged surface: 376.372	Negative charged surface: 264.369	Volume: 352.625
Hydrophobic surface: 482.301	Hydrophilic surface: 158.44

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.