PUBCHEM-ZINC04216734

MMsINC code: MMs03102291

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=93.6785 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: 0.13625
• Sterimol/B1: 3.57702
• Sterimol/B2: 4.97792
• Sterimol/B3: 5.04361
• Sterimol/B4: 7.91009
• Sterimol/L: 16.1618

Surface and Volume Properties

• Accessible surface: 617.35
• Positive charged surface: 420.608
• Negative charged surface: 196.742
• Volume: 340.375
• Hydrophobic surface: 355.31
• Hydrophilic surface: 262.04

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