ANALYTICONDISCOVERY-ZINC04151725

MMsINC code: MMs00029501

• Type: Neutral
• Formula: C₂₃H₃₀N₆O₅
• SMILES: O(C)c1cc(NC(=O)NC2CCN(C(=O)c3n(ccc3)C)C2C(=O)NCCCC(=O)N)ccc1
• InChI: InChI=1/C23H30N6O5/c1-28-12-5-8-18(28)22(32)29-13-10-17(20(29)21(31)25-11-4-9-19(24)30)27-23(33)26-15-6-3-7-16(14-15)34-2/h3,5-8,12,14,17,20H,4,9-11,13H2,1-2H3,(H2,24,30)(H,25,31)(H2,26,27,33)/t17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=89.8385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.53 g/mol
• logS: -2.68863
• SlogP: 1.1794
• Reactive groups: 0

Topological Properties

• Globularity: 0.0604608
• Sterimol/B1: 2.75866
• Sterimol/B2: 4.87143
• Sterimol/B3: 5.18325
• Sterimol/B4: 11.3459
• Sterimol/L: 19.278

Surface and Volume Properties

• Accessible surface: 805.56
• Positive charged surface: 572.302
• Negative charged surface: 233.258
• Volume: 440.25
• Hydrophobic surface: 555.39
• Hydrophilic surface: 250.17

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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