PUBCHEM-ZINC06523994

MMsINC code: MMs03782063

• Type: Neutral
• Formula: C₂₁H₃₄N₄O₅
• SMILES: O1C(C=CC1N1C=C(CC(=O)NCCCCCCCCCCN)C(=O)NC1=O)CO
• InChI: InChI=1/C21H34N4O5/c22-11-7-5-3-1-2-4-6-8-12-23-18(27)13-16-14-25(21(29)24-20(16)28)19-10-9-17(15-26)30-19/h9-10,14,17,19,26H,1-8,11-13,15,22H2,(H,23,27)(H,24,28,29)/t17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=25.3424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.526 g/mol
• logS: -3.40595
• SlogP: 1.2813
• Reactive groups: 0

Topological Properties

• Globularity: 0.0179264
• Sterimol/B1: 3.37703
• Sterimol/B2: 3.54899
• Sterimol/B3: 4.21647
• Sterimol/B4: 5.11582
• Sterimol/L: 26.6738

Surface and Volume Properties

• Accessible surface: 780.314
• Positive charged surface: 603.964
• Negative charged surface: 176.35
• Volume: 414
• Hydrophobic surface: 487.21
• Hydrophilic surface: 293.104

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 0