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PUBCHEM-ZINC05850053

MMsINC code: MMs03416234

Type: Ionized
Formula: C₂₄H₃₂N₃O₃+

SMILES:

O1CC[NH+](CC1)CCOc1ccc(cc1)/C(=N/NC(=O)c1cc(C)c(cc1)C)/CC

InChI:

InChI=1/C24H31N3O3/c1-4-23(25-26-24(28)21-6-5-18(2)19(3)17-21)20-7-9-22(10-8-20)30-16-13-27-11-14-29-15-12-27/h5-10,17H,4,11-16H2,1-3H3,(H,26,28)/p+1/b25-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.695 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.538 g/mol	logS: -5.20928	SlogP: 2.14144	Reactive groups: 0

Topological Properties
Globularity: 0.0826647	Sterimol/B1: 2.4049	Sterimol/B2: 2.57587	Sterimol/B3: 5.40947
Sterimol/B4: 12.315	Sterimol/L: 18.0739

Surface and Volume Properties
Accessible surface: 767.228	Positive charged surface: 545.033	Negative charged surface: 222.195	Volume: 427.625
Hydrophobic surface: 659.874	Hydrophilic surface: 107.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03416233
PUBCHEM-ZINC05850053