PUBCHEM-ZINC00750288

MMsINC code: MMs02737342

• Type: Neutral
• Formula: C₃₂H₃₇N₃O₃
• SMILES: O1CCCC1CNC(=O)c1cc(NC(=O)Cc2ccccc2)ccc1N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1/C32H37N3O3/c36-31(21-25-10-5-2-6-11-25)34-27-13-14-30(29(22-27)32(37)33-23-28-12-7-19-38-28)35-17-15-26(16-18-35)20-24-8-3-1-4-9-24/h1-6,8-11,13-14,22,26,28H,7,12,15-21,23H2,(H,33,37)(H,34,36)/t28-/m1/s1

Potential Energy
Epot(MMFF94)=185.966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.666 g/mol
• logS: -6.95643
• SlogP: 5.23564
• Reactive groups: 0

Topological Properties

• Globularity: 0.0647125
• Sterimol/B1: 2.625
• Sterimol/B2: 4.24155
• Sterimol/B3: 5.81913
• Sterimol/B4: 13.4628
• Sterimol/L: 20.3804

Surface and Volume Properties

• Accessible surface: 896.592
• Positive charged surface: 620.744
• Negative charged surface: 275.848
• Volume: 516
• Hydrophobic surface: 816.08
• Hydrophilic surface: 80.512

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