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CHEMDIV-ZINC00703003

MMsINC code: MMs00857238

Type: Neutral
Formula: C₂₅H₂₅N₃O₅

SMILES:

o1c2c(cc1C(=O)C1C(N(CCCN3CCOCC3)C(=O)C1=O)c1cccnc1)cccc2

InChI:

InChI=1/C25H25N3O5/c29-23(20-15-17-5-1-2-7-19(17)33-20)21-22(18-6-3-8-26-16-18)28(25(31)24(21)30)10-4-9-27-11-13-32-14-12-27/h1-3,5-8,15-16,21-22H,4,9-14H2/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.535 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 447.491 g/mol	logS: -4.49219	SlogP: 2.5971	Reactive groups: 0

Topological Properties
Globularity: 0.0821189	Sterimol/B1: 2.96864	Sterimol/B2: 3.88092	Sterimol/B3: 4.12863
Sterimol/B4: 8.12566	Sterimol/L: 18.353

Surface and Volume Properties
Accessible surface: 669.871	Positive charged surface: 461.867	Negative charged surface: 205.221	Volume: 415.875
Hydrophobic surface: 538.732	Hydrophilic surface: 131.139

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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Ions/Tautomers related molecules

MMs00857239
CHEMDIV-ZINC00703003