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CHEMBRIDGE-ZINC04865617

MMsINC code: MMs00804823

Type: Ionized
Formula: C₂₄H₂₆N₃O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1ccccc1NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H25N3O3/c28-23(25-12-13-27-14-16-30-17-15-27)21-9-3-4-11-22(21)26-24(29)20-10-5-7-18-6-1-2-8-19(18)20/h1-11H,12-17H2,(H,25,28)(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.729 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -5.54386	SlogP: 1.737	Reactive groups: 0

Topological Properties
Globularity: 0.127368	Sterimol/B1: 2.73203	Sterimol/B2: 3.0014	Sterimol/B3: 6.90268
Sterimol/B4: 11.1175	Sterimol/L: 15.5288

Surface and Volume Properties
Accessible surface: 713.727	Positive charged surface: 473.435	Negative charged surface: 230.364	Volume: 401.875
Hydrophobic surface: 616.888	Hydrophilic surface: 96.839

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:

MMs00804822
CHEMBRIDGE-ZINC04865617