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CHEMDIV-ZINC05454131

MMsINC code: MMs00996173

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O(CC(=O)Nc1cc2nc3n(CCN(C3)Cc3ccccc3)c2cc1)c1ccccc1

InChI:

InChI=1/C25H24N4O2/c30-25(18-31-21-9-5-2-6-10-21)26-20-11-12-23-22(15-20)27-24-17-28(13-14-29(23)24)16-19-7-3-1-4-8-19/h1-12,15H,13-14,16-18H2,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.394 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -5.36541	SlogP: 4.8688	Reactive groups: 0

Topological Properties
Globularity: 0.0235091	Sterimol/B1: 2.52541	Sterimol/B2: 3.41345	Sterimol/B3: 4.0975
Sterimol/B4: 9.09112	Sterimol/L: 21.441

Surface and Volume Properties
Accessible surface: 724.111	Positive charged surface: 457.218	Negative charged surface: 266.893	Volume: 401.75
Hydrophobic surface: 633.59	Hydrophilic surface: 90.521

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

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Ions/Tautomers related molecules

MMs00996174
CHEMDIV-ZINC05454131