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COMGENEX-ZINC04585929

MMsINC code: MMs01149006

Type: Ionized
Formula: C₂₂H₃₂N₃O₃+

SMILES:

O=C1NC(=NC2=C1C[NH+](CC2)CC(O)COC(C)(C)C)Cc1ccccc1C

InChI:

InChI=1/C22H31N3O3/c1-15-7-5-6-8-16(15)11-20-23-19-9-10-25(13-18(19)21(27)24-20)12-17(26)14-28-22(2,3)4/h5-8,17,26H,9-14H2,1-4H3,(H,23,24,27)/p+1/t17-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1713 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.10427	SlogP: 0.78449	Reactive groups: 0

Topological Properties
Globularity: 0.0528309	Sterimol/B1: 3.04951	Sterimol/B2: 3.08543	Sterimol/B3: 5.49314
Sterimol/B4: 6.1929	Sterimol/L: 20.3327

Surface and Volume Properties
Accessible surface: 707.151	Positive charged surface: 505.429	Negative charged surface: 201.722	Volume: 397.625
Hydrophobic surface: 546.196	Hydrophilic surface: 160.955

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

MMs01149005
COMGENEX-ZINC04585929