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COMGENEX-ZINC06696918

MMsINC code: MMs01188823

Type: Ionized
Formula: C₁₈H₂₂N₃O₄-

SMILES:

O1CCCC1Cn1c2c(nc1CCNC(=O)CC)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C18H23N3O4/c1-2-17(22)19-8-7-16-20-14-10-12(18(23)24)5-6-15(14)21(16)11-13-4-3-9-25-13/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,19,22)(H,23,24)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6104 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -2.87201	SlogP: 0.91387	Reactive groups: 0

Topological Properties
Globularity: 0.0644201	Sterimol/B1: 3.37765	Sterimol/B2: 3.69261	Sterimol/B3: 4.12758
Sterimol/B4: 6.56039	Sterimol/L: 17.6327

Surface and Volume Properties
Accessible surface: 593.5	Positive charged surface: 411.761	Negative charged surface: 181.739	Volume: 329.875
Hydrophobic surface: 427.796	Hydrophilic surface: 165.704

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01188822
COMGENEX-ZINC06696918