ANALYTICONDISCOVERY-ZINC04147968

MMsINC code: MMs00029231

• Type: Neutral
• Formula: C₂₅H₃₈N₆O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)NC(C)C)C(=O)NC1CCCCC1)Cc1cccnc1)C
• InChI: InChI=1/C25H38N6O5/c1-17(2)27-24(34)30-12-13-31(25(35)28-19-9-5-4-6-10-19)21(16-30)22(32)29-20(23(33)36-3)14-18-8-7-11-26-15-18/h7-8,11,15,17,19-21H,4-6,9-10,12-14,16H2,1-3H3,(H,27,34)(H,28,35)(H,29,32)/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=104.202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.616 g/mol
• logS: -2.83251
• SlogP: 1.42837
• Reactive groups: 0

Topological Properties

• Globularity: 0.0739888
• Sterimol/B1: 2.584
• Sterimol/B2: 3.10631
• Sterimol/B3: 5.16442
• Sterimol/B4: 11.8674
• Sterimol/L: 17.5386

Surface and Volume Properties

• Accessible surface: 827.975
• Positive charged surface: 646.507
• Negative charged surface: 181.468
• Volume: 485.75
• Hydrophobic surface: 687.785
• Hydrophilic surface: 140.19

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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