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PUBCHEM-ZINC06379954

MMsINC code: MMs03693357

Type: Ionized
Formula: C₂₅H₃₁N₂O₄+

SMILES:

O(CCC)c1cc(ccc1)C(=O)C1C(N(CCC[NH+](C)C)C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C25H30N2O4/c1-4-16-31-20-13-8-12-19(17-20)23(28)21-22(18-10-6-5-7-11-18)27(25(30)24(21)29)15-9-14-26(2)3/h5-8,10-13,17,21-22H,4,9,14-16H2,1-3H3/p+1/t21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1385 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.533 g/mol	logS: -4.41557	SlogP: 2.057	Reactive groups: 0

Topological Properties
Globularity: 0.106038	Sterimol/B1: 3.76531	Sterimol/B2: 4.51655	Sterimol/B3: 6.37063
Sterimol/B4: 9.1892	Sterimol/L: 19.8886

Surface and Volume Properties
Accessible surface: 767.461	Positive charged surface: 523.478	Negative charged surface: 243.983	Volume: 432.125
Hydrophobic surface: 589.007	Hydrophilic surface: 178.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03693351
PUBCHEM-ZINC06379954