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COMGENEX-ZINC06687780

MMsINC code: MMs01182244

Type: Ionized
Formula: C₂₀H₂₃N₂O₅-

SMILES:

O1CC(N(C(=O)c2ccccc2C)C12CCN(CC2)C(=O)C1CC1)C(=O)[O-]

InChI:

InChI=1/C20H24N2O5/c1-13-4-2-3-5-15(13)18(24)22-16(19(25)26)12-27-20(22)8-10-21(11-9-20)17(23)14-6-7-14/h2-5,14,16H,6-12H2,1H3,(H,25,26)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3255 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -3.43049	SlogP: 0.31462	Reactive groups: 0

Topological Properties
Globularity: 0.146421	Sterimol/B1: 2.20695	Sterimol/B2: 3.55179	Sterimol/B3: 5.05255
Sterimol/B4: 8.0119	Sterimol/L: 16.5568

Surface and Volume Properties
Accessible surface: 585.123	Positive charged surface: 370.563	Negative charged surface: 214.56	Volume: 348.875
Hydrophobic surface: 441.219	Hydrophilic surface: 143.904

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01182243
COMGENEX-ZINC06687780