PUBCHEM-ZINC01637604

MMsINC code: MMs02817248

• Type: Neutral
• Formula: C₂₁H₂₅N₅O₆
• SMILES: O=C1NC(=NC=2NCC(CC1=2)CCc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m1/s1

Potential Energy
Epot(MMFF94)=12.8137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.46 g/mol
• logS: -3.41828
• SlogP: -0.06743
• Reactive groups: 0

Topological Properties

• Globularity: 0.021022
• Sterimol/B1: 2.22504
• Sterimol/B2: 2.66229
• Sterimol/B3: 4.17642
• Sterimol/B4: 8.52606
• Sterimol/L: 22.0345

Surface and Volume Properties

• Accessible surface: 728.144
• Positive charged surface: 477.563
• Negative charged surface: 250.582
• Volume: 396.5
• Hydrophobic surface: 309.287
• Hydrophilic surface: 418.857

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0