MMsINC Database Search


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MMsINC code: MMs02002049

Type: Neutral
Formula: C₂₄H₂₄N₃O₃+

SMILES:

O(CC)c1ccccc1C(=O)Nc1[n+]2c([nH]c1-c1ccc(OC)cc1)cc(cc2)C

InChI:

InChI=1/C24H23N3O3/c1-4-30-20-8-6-5-7-19(20)24(28)26-23-22(17-9-11-18(29-3)12-10-17)25-21-15-16(2)13-14-27(21)23/h5-15H,4H2,1-3H3,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.451 kcal/mol

Physical Properties
Molecular Weight: 402.474 g/mol	logS: -7.16122	SlogP: 4.38842	Reactive groups: 0

Topological Properties
Globularity: 0.192941	Sterimol/B1: 2.13755	Sterimol/B2: 2.41461	Sterimol/B3: 8.08031
Sterimol/B4: 12.2671	Sterimol/L: 15.9953

Surface and Volume Properties
Accessible surface: 704.885	Positive charged surface: 485.867	Negative charged surface: 219.019	Volume: 393.75
Hydrophobic surface: 599.651	Hydrophilic surface: 105.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.