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MMsINC code: MMs01193520

Type: Ionized
Formula: C₁₈H₂₂N₃O₄-

SMILES:

O(CCn1c2c(nc1CNC(=O)C1CCCC1)cc(cc2)C(=O)[O-])C

InChI:

InChI=1/C18H23N3O4/c1-25-9-8-21-15-7-6-13(18(23)24)10-14(15)20-16(21)11-19-17(22)12-4-2-3-5-12/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,19,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9777 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.38833	SlogP: 1.3854	Reactive groups: 0

Topological Properties
Globularity: 0.0712203	Sterimol/B1: 2.29678	Sterimol/B2: 2.86314	Sterimol/B3: 4.47955
Sterimol/B4: 8.00049	Sterimol/L: 17.6151

Surface and Volume Properties
Accessible surface: 586.66	Positive charged surface: 387.83	Negative charged surface: 198.83	Volume: 330.875
Hydrophobic surface: 423.795	Hydrophilic surface: 162.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01193519
COMGENEX-ZINC06722856