ANALYTICONDISCOVERY-ZINC04201121

MMsINC code: MMs00029777

• Type: Neutral
• Formula: C₂₆H₂₈N₄O₆
• SMILES: O(C)c1ccc(cc1)C(=O)NC1CC2N(C1)C(=O)C1N(CCC1NC2=O)C(=O)C(O)c1ccccc1
• InChI: InChI=1/C26H28N4O6/c1-36-18-9-7-16(8-10-18)23(32)27-17-13-20-24(33)28-19-11-12-29(21(19)25(34)30(20)14-17)26(35)22(31)15-5-3-2-4-6-15/h2-10,17,19-22,31H,11-14H2,1H3,(H,27,32)(H,28,33)/t17-,19-,20+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=240.861 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.532 g/mol
• logS: -4.30254
• SlogP: 0.3229
• Reactive groups: 0

Topological Properties

• Globularity: 0.0571255
• Sterimol/B1: 3.85439
• Sterimol/B2: 5.19557
• Sterimol/B3: 5.54031
• Sterimol/B4: 6.43666
• Sterimol/L: 21.3152

Surface and Volume Properties

• Accessible surface: 756.231
• Positive charged surface: 496.737
• Negative charged surface: 259.494
• Volume: 444.125
• Hydrophobic surface: 574.175
• Hydrophilic surface: 182.056

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0