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COMGENEX-ZINC06690070

MMsINC code: MMs01185307

Type: Ionized
Formula: C₂₂H₂₄N₃O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)CC(C)C)C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C22H25N3O3/c1-14(2)13-25-20-10-9-17(22(27)28)12-18(20)24-21(25)19(23-15(3)26)11-16-7-5-4-6-8-16/h4-10,12,14,19H,11,13H2,1-3H3,(H,23,26)(H,27,28)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4186 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -4.47387	SlogP: 2.83757	Reactive groups: 0

Topological Properties
Globularity: 0.135547	Sterimol/B1: 2.34702	Sterimol/B2: 3.98246	Sterimol/B3: 5.47346
Sterimol/B4: 8.40308	Sterimol/L: 17.498

Surface and Volume Properties
Accessible surface: 648.104	Positive charged surface: 361.757	Negative charged surface: 286.347	Volume: 376
Hydrophobic surface: 476.962	Hydrophilic surface: 171.142

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:

MMs01185306
COMGENEX-ZINC06690070