PUBCHEM-ZINC04824521

MMsINC code: MMs03175788

• Type: Neutral
• Formula: C₂₁H₂₅N₇O₆
• SMILES: O1C(CO)C(NC(=O)C(NC(OCc2ccccc2)=O)C)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C21H25N7O6/c1-11(26-21(32)33-8-12-5-3-2-4-6-12)19(31)27-14-13(7-29)34-20(16(14)30)28-10-25-15-17(22)23-9-24-18(15)28/h2-6,9-11,13-14,16,20,29-30H,7-8H2,1H3,(H,26,32)(H,27,31)(H2,22,23,24)/t11-,13+,14+,16-,20+/m1/s1

Potential Energy
Epot(MMFF94)=96.6809 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.474 g/mol
• logS: -3.68229
• SlogP: -0.1793
• Reactive groups: 0

Topological Properties

• Globularity: 0.0452669
• Sterimol/B1: 1.97261
• Sterimol/B2: 3.86804
• Sterimol/B3: 6.76692
• Sterimol/B4: 7.06726
• Sterimol/L: 24.1237

Surface and Volume Properties

• Accessible surface: 773.074
• Positive charged surface: 534.16
• Negative charged surface: 238.914
• Volume: 415.125
• Hydrophobic surface: 412.012
• Hydrophilic surface: 361.062

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0