ANALYTICONDISCOVERY-ZINC05398884

MMsINC code: MMs00036256

• Type: Neutral
• Formula: C₃₁H₃₁N₅O₅
• SMILES: O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(Nc2nc(ccn2)-c2ccc(N(C)C)cc2)C1
• InChI: InChI=1/C31H31N5O5/c1-36(2)22-12-8-20(9-13-22)25-16-17-32-30(34-25)35-26-18-38-29-27(19-39-28(26)29)41-31(37)33-21-10-14-24(15-11-21)40-23-6-4-3-5-7-23/h3-17,26-29H,18-19H2,1-2H3,(H,33,37)(H,32,34,35)/t26-,27+,28+,29+/m0/s1

Potential Energy
Epot(MMFF94)=153.846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.619 g/mol
• logS: -7.44745
• SlogP: 5.1973
• Reactive groups: 0

Topological Properties

• Globularity: 0.012902
• Sterimol/B1: 1.969
• Sterimol/B2: 3.86912
• Sterimol/B3: 4.37972
• Sterimol/B4: 8.42527
• Sterimol/L: 30.9506

Surface and Volume Properties

• Accessible surface: 928.655
• Positive charged surface: 655.88
• Negative charged surface: 267.562
• Volume: 524.875
• Hydrophobic surface: 803.015
• Hydrophilic surface: 125.64

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0