MMsINC Database Search


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MMsINC code: MMs00052157

Type: Neutral
Formula: C₂₅H₂₂N₃O₄+

SMILES:

O=C1N(C(=O)C([n+]2ccccc2)=C1Nc1ccc(cc1)C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C25H21N3O4/c1-3-32-25(31)18-9-13-20(14-10-18)28-23(29)21(26-19-11-7-17(2)8-12-19)22(24(28)30)27-15-5-4-6-16-27/h4-16H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.739 kcal/mol

Physical Properties
Molecular Weight: 428.468 g/mol	logS: -5.83353	SlogP: 3.31332	Reactive groups: 1

Topological Properties
Globularity: 0.0419787	Sterimol/B1: 2.75003	Sterimol/B2: 4.21182	Sterimol/B3: 6.87475
Sterimol/B4: 7.24548	Sterimol/L: 19.4165

Surface and Volume Properties
Accessible surface: 728.304	Positive charged surface: 443.042	Negative charged surface: 285.262	Volume: 406
Hydrophobic surface: 580.829	Hydrophilic surface: 147.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.