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CHEMBRIDGE-ZINC04834131

MMsINC code: MMs00796122

Type: Ionized
Formula: C₂₄H₃₅N₂O₃+

SMILES:

O(CC(O)C[NH+](CCCC)CCCC)c1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C24H34N2O3/c1-3-5-16-26(17-6-4-2)18-21(27)19-29-23-15-11-10-14-22(23)24(28)25-20-12-8-7-9-13-20/h7-15,21,27H,3-6,16-19H2,1-2H3,(H,25,28)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5617 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.555 g/mol	logS: -5.16461	SlogP: 3.1637	Reactive groups: 0

Topological Properties
Globularity: 0.051865	Sterimol/B1: 3.40601	Sterimol/B2: 3.79957	Sterimol/B3: 5.11393
Sterimol/B4: 9.99175	Sterimol/L: 18.2681

Surface and Volume Properties
Accessible surface: 771.586	Positive charged surface: 543.114	Negative charged surface: 228.472	Volume: 433
Hydrophobic surface: 663.464	Hydrophilic surface: 108.122

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00796121
CHEMBRIDGE-ZINC04834131