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PUBCHEM-ZINC06844875

MMsINC code: MMs03872622

Type: Ionized
Formula: C₂₄H₃₀N₃O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(cc1)C

InChI:

InChI=1/C24H29N3O3/c1-19-8-10-20(11-9-19)18-22(26-23(28)21-6-3-2-4-7-21)24(29)25-12-5-13-27-14-16-30-17-15-27/h2-4,6-11,18H,5,12-17H2,1H3,(H,25,29)(H,26,28)/p+1/b22-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8062 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -4.88352	SlogP: 1.18732	Reactive groups: 0

Topological Properties
Globularity: 0.0604438	Sterimol/B1: 3.89805	Sterimol/B2: 3.99647	Sterimol/B3: 4.10761
Sterimol/B4: 8.16991	Sterimol/L: 20.2532

Surface and Volume Properties
Accessible surface: 747.256	Positive charged surface: 537.141	Negative charged surface: 210.115	Volume: 420.5
Hydrophobic surface: 649.982	Hydrophilic surface: 97.274

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03872621
PUBCHEM-ZINC06844875