MMsINC Database Search


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MMsINC code: MMs02603057

Type: Ionized
Formula: C₂₅H₂₉N₂O₄+

SMILES:

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

InChI:

InChI=1/C25H28N2O4/c1-16-5-7-19(8-6-16)24-25(30-15-22(28)27-11-9-26(4)10-12-27)23(29)20-13-17(2)18(3)14-21(20)31-24/h5-8,13-14H,9-12,15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.444 kcal/mol

Physical Properties
Molecular Weight: 421.517 g/mol	logS: -6.14558	SlogP: 1.92926	Reactive groups: 1

Topological Properties
Globularity: 0.0412165	Sterimol/B1: 2.08873	Sterimol/B2: 3.33402	Sterimol/B3: 3.80884
Sterimol/B4: 13.3057	Sterimol/L: 18.7933

Surface and Volume Properties
Accessible surface: 740.188	Positive charged surface: 538.7	Negative charged surface: 201.488	Volume: 424
Hydrophobic surface: 635.019	Hydrophilic surface: 105.169

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:

MMs02603056
OTAVA-ZINC05557107