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NIH-ZINC04041202

MMsINC code: MMs02528887

Type: Tautomer
Formula: C₂₅H₂₅N₃O₅

SMILES:

o1c2c(cc1C(=O)C1C(N(CCCN3CCOCC3)C(=O)C1=O)c1ncccc1)cccc2

InChI:

InChI=1/C25H25N3O5/c29-23(20-16-17-6-1-2-8-19(17)33-20)21-22(18-7-3-4-9-26-18)28(25(31)24(21)30)11-5-10-27-12-14-32-15-13-27/h1-4,6-9,16,21-22H,5,10-15H2/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.371 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 447.491 g/mol	logS: -4.64511	SlogP: 2.5971	Reactive groups: 0

Topological Properties
Globularity: 0.100649	Sterimol/B1: 3.54436	Sterimol/B2: 4.9978	Sterimol/B3: 5.88218
Sterimol/B4: 7.11059	Sterimol/L: 19.7203

Surface and Volume Properties
Accessible surface: 703.97	Positive charged surface: 475.755	Negative charged surface: 226.163	Volume: 417.375
Hydrophobic surface: 578.032	Hydrophilic surface: 125.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02528885
NIH-ZINC04041202