PUBCHEM-ZINC00748373

MMsINC code: MMs02737007

• Type: Neutral
• Formula: C₃₁H₃₆N₄O₅
• SMILES: O1CCCC1CNC(=O)c1cc(NC(=O)c2cc(OC)ccc2)ccc1N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1/C31H36N4O5/c1-38-24-8-5-7-22(19-24)30(36)33-23-12-13-27(26(20-23)31(37)32-21-25-9-6-18-40-25)34-14-16-35(17-15-34)28-10-3-4-11-29(28)39-2/h3-5,7-8,10-13,19-20,25H,6,9,14-18,21H2,1-2H3,(H,32,37)(H,33,36)/t25-/m0/s1

Potential Energy
Epot(MMFF94)=285.5 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.652 g/mol
• logS: -6.09478
• SlogP: 4.1915
• Reactive groups: 0

Topological Properties

• Globularity: 0.0247716
• Sterimol/B1: 2.84017
• Sterimol/B2: 4.42373
• Sterimol/B3: 4.44159
• Sterimol/B4: 10.4402
• Sterimol/L: 23.7517

Surface and Volume Properties

• Accessible surface: 912.717
• Positive charged surface: 681.567
• Negative charged surface: 231.15
• Volume: 526.25
• Hydrophobic surface: 809.555
• Hydrophilic surface: 103.162

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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