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MMsINC code: MMs01193323

Type: Neutral
Formula: C₁₆H₂₁N₃O₄

SMILES:

O(CCn1c2c(nc1CNC(=O)CCC)cc(cc2)C(O)=O)C

InChI:

InChI=1/C16H21N3O4/c1-3-4-15(20)17-10-14-18-12-9-11(16(21)22)5-6-13(12)19(14)7-8-23-2/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0506 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -2.51293	SlogP: 2.33	Reactive groups: 0

Topological Properties
Globularity: 0.0750048	Sterimol/B1: 2.19548	Sterimol/B2: 3.46789	Sterimol/B3: 5.00126
Sterimol/B4: 7.77342	Sterimol/L: 18.1729

Surface and Volume Properties
Accessible surface: 590.969	Positive charged surface: 415.48	Negative charged surface: 175.489	Volume: 305.875
Hydrophobic surface: 389.602	Hydrophilic surface: 201.367

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

MMs01193324
COMGENEX-ZINC06722670