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COMGENEX-ZINC06769488

MMsINC code: MMs01202877

Type: Ionized
Formula: C₂₄H₂₉N₂O₅+

SMILES:

O1c2cc(ccc2OC1)CC(=O)N(CC1[NH+](CCC1)CC)Cc1cc2OCOc2cc1

InChI:

InChI=1/C24H28N2O5/c1-2-25-9-3-4-19(25)14-26(13-18-6-8-21-23(11-18)31-16-29-21)24(27)12-17-5-7-20-22(10-17)30-15-28-20/h5-8,10-11,19H,2-4,9,12-16H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6822 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.505 g/mol	logS: -3.91768	SlogP: 2.04887	Reactive groups: 0

Topological Properties
Globularity: 0.217562	Sterimol/B1: 2.48633	Sterimol/B2: 2.48974	Sterimol/B3: 7.54746
Sterimol/B4: 11.2773	Sterimol/L: 16.0262

Surface and Volume Properties
Accessible surface: 699.202	Positive charged surface: 501.28	Negative charged surface: 197.922	Volume: 416.375
Hydrophobic surface: 520.139	Hydrophilic surface: 179.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs01202876
COMGENEX-ZINC06769488