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MMsINC code: MMs01186222

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O(CC(=O)NCCc1nc2cc(ccc2n1CC(C)C)C(O)=O)C

InChI:

InChI=1/C17H23N3O4/c1-11(2)9-20-14-5-4-12(17(22)23)8-13(14)19-15(20)6-7-18-16(21)10-24-3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,18,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.224 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -2.5808	SlogP: 1.96197	Reactive groups: 0

Topological Properties
Globularity: 0.0548036	Sterimol/B1: 2.14645	Sterimol/B2: 3.44017	Sterimol/B3: 3.70431
Sterimol/B4: 8.69603	Sterimol/L: 19.1788

Surface and Volume Properties
Accessible surface: 611.113	Positive charged surface: 433.913	Negative charged surface: 177.2	Volume: 320
Hydrophobic surface: 389.942	Hydrophilic surface: 221.171

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

MMs01186223
COMGENEX-ZINC06690724