NCID-ZINC01637602

MMsINC code: MMs02280441

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=13.1191 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: 0.0349565
• Sterimol/B1: 2.22542
• Sterimol/B2: 3.85412
• Sterimol/B3: 5.33266
• Sterimol/B4: 6.61636
• Sterimol/L: 22.0362

Surface and Volume Properties

• Accessible surface: 729.117
• Positive charged surface: 477.099
• Negative charged surface: 252.019
• Volume: 395.125
• Hydrophobic surface: 309.025
• Hydrophilic surface: 420.092

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