NCID-ZINC04353780

MMsINC code: MMs02383955

• Type: Neutral
• Formula: C₂₃H₂₇N₅O₇
• SMILES: O=C1NC(=NC2=C1CC(CC2)C(=O)Nc1ccc(cc1)C(=O)NC(CCC(OC)=O)C(OC)=O)N
• InChI: InChI=1/C23H27N5O7/c1-34-18(29)10-9-17(22(33)35-2)26-19(30)12-3-6-14(7-4-12)25-20(31)13-5-8-16-15(11-13)21(32)28-23(24)27-16/h3-4,6-7,13,17H,5,8-11H2,1-2H3,(H,25,31)(H,26,30)(H3,24,27,28,32)/t13-,17-/m0/s1

Potential Energy
Epot(MMFF94)=50.8682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.497 g/mol
• logS: -3.83572
• SlogP: 0.3484
• Reactive groups: 1

Topological Properties

• Globularity: 0.0383998
• Sterimol/B1: 2.3301
• Sterimol/B2: 3.20733
• Sterimol/B3: 4.84483
• Sterimol/B4: 10.8107
• Sterimol/L: 22.9698

Surface and Volume Properties

• Accessible surface: 806.362
• Positive charged surface: 572.628
• Negative charged surface: 233.734
• Volume: 436.75
• Hydrophobic surface: 504.046
• Hydrophilic surface: 302.316

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: 1
• Oprea's lead like rule: 0