PUBCHEM-ZINC04212465

MMsINC code: MMs03101529

• Type: Neutral
• Formula: C₃₂H₃₇N₃O₃
• SMILES: O1CCCC1CNC(=O)c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1N1CCC(CC1)C
• InChI: InChI=1/C32H37N3O3/c1-23-16-18-35(19-17-23)29-15-14-26(21-28(29)31(36)33-22-27-13-8-20-38-27)34-32(37)30(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-12,14-15,21,23,27,30H,8,13,16-20,22H2,1H3,(H,33,36)(H,34,37)/t27-/m0/s1

Potential Energy
Epot(MMFF94)=198.294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.666 g/mol
• logS: -7.09673
• SlogP: 5.6023
• Reactive groups: 0

Topological Properties

• Globularity: 0.0698752
• Sterimol/B1: 2.10365
• Sterimol/B2: 3.72442
• Sterimol/B3: 4.21689
• Sterimol/B4: 13.4745
• Sterimol/L: 18.2329

Surface and Volume Properties

• Accessible surface: 871.388
• Positive charged surface: 610.916
• Negative charged surface: 260.472
• Volume: 518.625
• Hydrophobic surface: 779.061
• Hydrophilic surface: 92.327

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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