NCID-ZINC05085895

MMsINC code: MMs02439102

• Type: Neutral
• Formula: C₂₁H₂₅N₇O₆
• SMILES: O=C1NC(=NC=2N=CC(N(C1=2)C)CCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H25N7O6/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/h2-5,10,13-14,23H,6-9H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H3,22,26,27,32)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=84.1803 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.474 g/mol
• logS: -3.22224
• SlogP: -0.4652
• Reactive groups: 0

Topological Properties

• Globularity: 0.0862191
• Sterimol/B1: 2.30445
• Sterimol/B2: 3.99067
• Sterimol/B3: 6.69922
• Sterimol/B4: 7.12066
• Sterimol/L: 20.0626

Surface and Volume Properties

• Accessible surface: 757.219
• Positive charged surface: 507.307
• Negative charged surface: 249.912
• Volume: 415.25
• Hydrophobic surface: 323.021
• Hydrophilic surface: 434.198

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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