PUBCHEM-ZINC01997200

MMsINC code: MMs02839919

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₅
• SMILES: O=C1N(c2c(CCC1NC(CCCCN)C(O)=O)cccc2)CC(O)=O
• InChI: InChI=1/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)/t13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=92.3097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.414 g/mol
• logS: -1.92191
• SlogP: 0.59077
• Reactive groups: 0

Topological Properties

• Globularity: 0.166943
• Sterimol/B1: 4.1241
• Sterimol/B2: 4.70926
• Sterimol/B3: 4.86632
• Sterimol/B4: 6.90912
• Sterimol/L: 16.3408

Surface and Volume Properties

• Accessible surface: 610.531
• Positive charged surface: 421.293
• Negative charged surface: 189.238
• Volume: 340.625
• Hydrophobic surface: 355.238
• Hydrophilic surface: 255.293

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1