NCID-ZINC05478913

MMsINC code: MMs02464967

• Type: Neutral
• Formula: C₂₄H₃₂N₆O₆
• SMILES: O=C1NC(=NC2=C1NC(CC2)CNc1ccc(cc1)C(=O)NC(CCC(OCC)=O)C(OCC)=O)N
• InChI: InChI=1/C24H32N6O6/c1-3-35-19(31)12-11-18(23(34)36-4-2)28-21(32)14-5-7-15(8-6-14)26-13-16-9-10-17-20(27-16)22(33)30-24(25)29-17/h5-8,16,18,26-27H,3-4,9-13H2,1-2H3,(H,28,32)(H3,25,29,30,33)/t16-,18+/m0/s1

Potential Energy
Epot(MMFF94)=73.1803 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.556 g/mol
• logS: -4.26901
• SlogP: 0.5114
• Reactive groups: 1

Topological Properties

• Globularity: 0.0446107
• Sterimol/B1: 2.31641
• Sterimol/B2: 4.06624
• Sterimol/B3: 4.87609
• Sterimol/B4: 12.6296
• Sterimol/L: 23.5645

Surface and Volume Properties

• Accessible surface: 870.741
• Positive charged surface: 613.917
• Negative charged surface: 256.824
• Volume: 466.25
• Hydrophobic surface: 538.004
• Hydrophilic surface: 332.737

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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