ANALYTICONDISCOVERY-ZINC04277807

MMsINC code: MMs00035341

• Type: Neutral
• Formula: C₂₆H₃₉N₅O₆
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)C1CCNCC1)C(=O)NC(C)C)C(OC)=O
• InChI: InChI=1/C26H39N5O6/c1-17(2)28-26(35)31-14-13-30(24(33)19-9-11-27-12-10-19)16-22(31)23(32)29-21(25(34)37-4)15-18-5-7-20(36-3)8-6-18/h5-8,17,19,21-22,27H,9-16H2,1-4H3,(H,28,35)(H,29,32)/t21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=138.678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.627 g/mol
• logS: -2.90447
• SlogP: 0.52587
• Reactive groups: 0

Topological Properties

• Globularity: 0.110376
• Sterimol/B1: 2.1719
• Sterimol/B2: 2.27675
• Sterimol/B3: 7.23006
• Sterimol/B4: 12.7539
• Sterimol/L: 19.1019

Surface and Volume Properties

• Accessible surface: 797.694
• Positive charged surface: 635.052
• Negative charged surface: 162.642
• Volume: 498.125
• Hydrophobic surface: 649.654
• Hydrophilic surface: 148.04

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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