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ENAMINE-ZINC03277769

MMsINC code: MMs01346171

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O(C)c1ccc(-n2nc(C(O)c3ccccc3)c(c2)CNCc2ccccc2)cc1

InChI:

InChI=1/C25H25N3O2/c1-30-23-14-12-22(13-15-23)28-18-21(17-26-16-19-8-4-2-5-9-19)24(27-28)25(29)20-10-6-3-7-11-20/h2-15,18,25-26,29H,16-17H2,1H3/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.729 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -4.78941	SlogP: 4.8807	Reactive groups: 0

Topological Properties
Globularity: 0.11206	Sterimol/B1: 3.1102	Sterimol/B2: 3.74078	Sterimol/B3: 5.54454
Sterimol/B4: 8.08326	Sterimol/L: 18.6353

Surface and Volume Properties
Accessible surface: 696.842	Positive charged surface: 409.265	Negative charged surface: 287.578	Volume: 401.875
Hydrophobic surface: 608.238	Hydrophilic surface: 88.604

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01346172
ENAMINE-ZINC03277769