ANALYTICONDISCOVERY-ZINC05410213

MMsINC code: MMs00036421

• Type: Neutral
• Formula: C₂₈H₃₃N₅O₄
• SMILES: O1C2C(OCC2n2nnc(c2)CC2CCCCC2)C(NC(=O)Nc2ccc(Oc3ccccc3)cc2)C1
• InChI: InChI=1/C28H33N5O4/c34-28(29-20-11-13-23(14-12-20)37-22-9-5-2-6-10-22)30-24-17-35-27-25(18-36-26(24)27)33-16-21(31-32-33)15-19-7-3-1-4-8-19/h2,5-6,9-14,16,19,24-27H,1,3-4,7-8,15,17-18H2,(H2,29,30,34)/t24-,25-,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=118.581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.603 g/mol
• logS: -6.42773
• SlogP: 4.81767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0249045
• Sterimol/B1: 2.46287
• Sterimol/B2: 3.5009
• Sterimol/B3: 5.5402
• Sterimol/B4: 7.01019
• Sterimol/L: 28.053

Surface and Volume Properties

• Accessible surface: 849.452
• Positive charged surface: 581.982
• Negative charged surface: 267.469
• Volume: 480.125
• Hydrophobic surface: 716.248
• Hydrophilic surface: 133.204

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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