NCID-ZINC04213631

MMsINC code: MMs02383104

• Type: Neutral
• Formula: C₂₁H₂₇N₇O₆
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)C)CCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H27N7O6/c1-28-13(10-24-17-16(28)19(32)27-21(22)26-17)8-9-23-12-4-2-11(3-5-12)18(31)25-14(20(33)34)6-7-15(29)30/h2-5,13-14,23H,6-10H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=77.7722 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.49 g/mol
• logS: -2.86186
• SlogP: -0.9464
• Reactive groups: 0

Topological Properties

• Globularity: 0.0706568
• Sterimol/B1: 2.21944
• Sterimol/B2: 5.60125
• Sterimol/B3: 5.64631
• Sterimol/B4: 6.59278
• Sterimol/L: 19.6849

Surface and Volume Properties

• Accessible surface: 761.48
• Positive charged surface: 527.382
• Negative charged surface: 234.098
• Volume: 419.125
• Hydrophobic surface: 333.478
• Hydrophilic surface: 428.002

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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