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PUBCHEM-ZINC05650056

MMsINC code: MMs03336217

Type: Ionized
Formula: C₂₄H₃₄N₃O₃+

SMILES:

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

InChI:

InChI=1/C24H33N3O3/c1-5-27(6-2)16-17-30-21-14-12-19(13-15-21)18-22(24(29)26(3)4)25-23(28)20-10-8-7-9-11-20/h7-15,22H,5-6,16-18H2,1-4H3,(H,25,28)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1352 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.554 g/mol	logS: -4.00526	SlogP: 1.41937	Reactive groups: 0

Topological Properties
Globularity: 0.0736893	Sterimol/B1: 2.70961	Sterimol/B2: 3.37408	Sterimol/B3: 5.15398
Sterimol/B4: 10.5244	Sterimol/L: 17.879

Surface and Volume Properties
Accessible surface: 753.531	Positive charged surface: 546.43	Negative charged surface: 207.101	Volume: 436.5
Hydrophobic surface: 641.225	Hydrophilic surface: 112.306

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03336216
PUBCHEM-ZINC05650056