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BACHEM-ZINC04899678

MMsINC code: MMs00485190

Type: Ionized
Formula: C₂₆H₂₄N₃O₂-

SMILES:

O=C([O-])C(N)Cc1ncn(c1)C(c1ccc(cc1)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H25N3O2/c1-19-12-14-22(15-13-19)26(20-8-4-2-5-9-20,21-10-6-3-7-11-21)29-17-23(28-18-29)16-24(27)25(30)31/h2-15,17-18,24H,16,27H2,1H3,(H,30,31)/p-1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.039 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.497 g/mol	logS: -5.79633	SlogP: 2.96289	Reactive groups: 0

Topological Properties
Globularity: 0.330756	Sterimol/B1: 2.46852	Sterimol/B2: 3.76429	Sterimol/B3: 8.06584
Sterimol/B4: 9.27479	Sterimol/L: 17.1424

Surface and Volume Properties
Accessible surface: 687.571	Positive charged surface: 410.348	Negative charged surface: 277.223	Volume: 413.375
Hydrophobic surface: 543.573	Hydrophilic surface: 143.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00485189
BACHEM-ZINC04899678