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COMGENEX-ZINC06690812

MMsINC code: MMs01186357

Type: Ionized
Formula: C₂₃H₂₇N₄O₄-

SMILES:

O(CCn1c2c(nc1C(NC(=O)NCCC)Cc1ccccc1)cc(cc2)C(=O)[O-])C

InChI:

InChI=1/C23H28N4O4/c1-3-11-24-23(30)26-19(14-16-7-5-4-6-8-16)21-25-18-15-17(22(28)29)9-10-20(18)27(21)12-13-31-2/h4-10,15,19H,3,11-14H2,1-2H3,(H,28,29)(H2,24,26,30)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4567 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.493 g/mol	logS: -4.2486	SlogP: 2.40107	Reactive groups: 1

Topological Properties
Globularity: 0.160514	Sterimol/B1: 2.67041	Sterimol/B2: 3.56754	Sterimol/B3: 6.14916
Sterimol/B4: 9.51827	Sterimol/L: 17.662

Surface and Volume Properties
Accessible surface: 728.471	Positive charged surface: 467.542	Negative charged surface: 260.929	Volume: 413
Hydrophobic surface: 544.184	Hydrophilic surface: 184.287

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01186356
COMGENEX-ZINC06690812