NCID-ZINC04771575

MMsINC code: MMs02402736

• Type: Neutral
• Formula: C₂₀H₂₃N₅O₇
• SMILES: O=C1NC(=NC(C)=C1CCC(=O)Nc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H23N5O7/c1-10-13(18(30)25-20(21)22-10)6-8-15(26)23-12-4-2-11(3-5-12)17(29)24-14(19(31)32)7-9-16(27)28/h2-5,14H,6-9H2,1H3,(H,23,26)(H,24,29)(H,27,28)(H,31,32)(H3,21,22,25,30)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=32.3164 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.432 g/mol
• logS: -2.91133
• SlogP: 0.1716
• Reactive groups: 0

Topological Properties

• Globularity: 0.0451437
• Sterimol/B1: 2.24698
• Sterimol/B2: 5.43637
• Sterimol/B3: 5.82664
• Sterimol/B4: 6.42365
• Sterimol/L: 21.7161

Surface and Volume Properties

• Accessible surface: 739.508
• Positive charged surface: 456.492
• Negative charged surface: 283.015
• Volume: 390
• Hydrophobic surface: 322.139
• Hydrophilic surface: 417.369

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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