ANALYTICONDISCOVERY-ZINC04277933

MMsINC code: MMs00035463

• Type: Neutral
• Formula: C₂₅H₂₈N₆O₅
• SMILES: O(CC(=O)N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)c1cccnc1)C
• InChI: InChI=1/C25H28N6O5/c1-36-15-22(32)31-10-9-30(25(35)16-5-4-8-27-12-16)14-21(31)24(34)29-20(23(26)33)11-17-13-28-19-7-3-2-6-18(17)19/h2-8,12-13,20-21,28H,9-11,14-15H2,1H3,(H2,26,33)(H,29,34)/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=209.475 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.536 g/mol
• logS: -3.09534
• SlogP: 0.07507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0768357
• Sterimol/B1: 2.41501
• Sterimol/B2: 3.43492
• Sterimol/B3: 4.82772
• Sterimol/B4: 12.0559
• Sterimol/L: 17.7519

Surface and Volume Properties

• Accessible surface: 770.965
• Positive charged surface: 552.176
• Negative charged surface: 214.802
• Volume: 452.625
• Hydrophobic surface: 557.401
• Hydrophilic surface: 213.564

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