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MMsINC code: MMs01193560

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O(CC(=O)NCCc1nc2cc(ccc2n1C(CC)C)C(O)=O)C

InChI:

InChI=1/C17H23N3O4/c1-4-11(2)20-14-6-5-12(17(22)23)9-13(14)19-15(20)7-8-18-16(21)10-24-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,21)(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7861 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -2.70624	SlogP: 2.10607	Reactive groups: 0

Topological Properties
Globularity: 0.0538299	Sterimol/B1: 2.19043	Sterimol/B2: 3.14201	Sterimol/B3: 4.04833
Sterimol/B4: 9.74959	Sterimol/L: 19.1314

Surface and Volume Properties
Accessible surface: 617.218	Positive charged surface: 431.107	Negative charged surface: 186.112	Volume: 321.625
Hydrophobic surface: 393.087	Hydrophilic surface: 224.131

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01193561
COMGENEX-ZINC06722894