MMsINC Database Search


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MMsINC code: MMs02565603

Type: Ionized
Formula: C₂₄H₂₇N₂O₄+

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCC(=O)N2CC[NH+](CC2)C)=C1c1ccc(cc1)C

InChI:

InChI=1/C24H26N2O4/c1-16-4-7-18(8-5-16)23-24(22(28)19-9-6-17(2)14-20(19)30-23)29-15-21(27)26-12-10-25(3)11-13-26/h4-9,14H,10-13,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.42 kcal/mol

Physical Properties
Molecular Weight: 407.49 g/mol	logS: -5.67166	SlogP: 1.62084	Reactive groups: 1

Topological Properties
Globularity: 0.10654	Sterimol/B1: 2.33417	Sterimol/B2: 3.77582	Sterimol/B3: 4.41076
Sterimol/B4: 10.7037	Sterimol/L: 18.2136

Surface and Volume Properties
Accessible surface: 709.162	Positive charged surface: 513.133	Negative charged surface: 196.029	Volume: 406.375
Hydrophobic surface: 602.176	Hydrophilic surface: 106.986

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02565602
OTAVA-ZINC01907915