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MMsINC code: MMs01188808

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

o1cccc1Cn1c2c(nc1CCNC(=O)COC)cc(cc2)C(O)=O

InChI:

InChI=1/C18H19N3O5/c1-25-11-17(22)19-7-6-16-20-14-9-12(18(23)24)4-5-15(14)21(16)10-13-3-2-8-26-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,19,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0005 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -3.36952	SlogP: 1.94727	Reactive groups: 0

Topological Properties
Globularity: 0.0625814	Sterimol/B1: 2.3953	Sterimol/B2: 3.97045	Sterimol/B3: 4.75628
Sterimol/B4: 6.67252	Sterimol/L: 19.1923

Surface and Volume Properties
Accessible surface: 612.192	Positive charged surface: 402.249	Negative charged surface: 209.944	Volume: 329.75
Hydrophobic surface: 422.168	Hydrophilic surface: 190.024

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01188809
COMGENEX-ZINC06696910