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NCID-ZINC04429976

MMsINC code: MMs02387926

Type: Ionized
Formula: C₂₄H₃₁N₂O₄+

SMILES:

O(C(=O)C1(CC[NH+](CC1)CC(O)c1ccc(NC(=O)C)cc1)c1ccccc1)CC

InChI:

InChI=1/C24H30N2O4/c1-3-30-23(29)24(20-7-5-4-6-8-20)13-15-26(16-14-24)17-22(28)19-9-11-21(12-10-19)25-18(2)27/h4-12,22,28H,3,13-17H2,1-2H3,(H,25,27)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5952 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.522 g/mol	logS: -4.1051	SlogP: 1.9537	Reactive groups: 0

Topological Properties
Globularity: 0.0612007	Sterimol/B1: 2.43774	Sterimol/B2: 3.49931	Sterimol/B3: 4.48799
Sterimol/B4: 8.48153	Sterimol/L: 21.3669

Surface and Volume Properties
Accessible surface: 733.644	Positive charged surface: 494.749	Negative charged surface: 238.895	Volume: 419
Hydrophobic surface: 591.744	Hydrophilic surface: 141.9

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:

MMs02387925
NCID-ZINC04429976