PUBCHEM-ZINC03979876

MMsINC code: MMs03086183

• Type: Neutral
• Formula: C₃₄H₃₂N₂O₅
• SMILES: O(c1cc(ccc1)C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1ccc(OCCCC)cc1C)c1ccccc1
• InChI: InChI=1/C34H32N2O5/c1-3-4-18-40-27-15-16-29(23(2)19-27)32(37)30-31(36(34(39)33(30)38)22-24-10-9-17-35-21-24)25-11-8-14-28(20-25)41-26-12-6-5-7-13-26/h5-17,19-21,31,38H,3-4,18,22H2,1-2H3/t31-/m1/s1

Potential Energy
Epot(MMFF94)=144.551 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.639 g/mol
• logS: -7.72357
• SlogP: 7.50162
• Reactive groups: 1

Topological Properties

• Globularity: 0.103063
• Sterimol/B1: 4.14815
• Sterimol/B2: 4.83852
• Sterimol/B3: 6.8804
• Sterimol/B4: 7.52698
• Sterimol/L: 18.5978

Surface and Volume Properties

• Accessible surface: 802.133
• Positive charged surface: 509.521
• Negative charged surface: 292.612
• Volume: 532.875
• Hydrophobic surface: 652.09
• Hydrophilic surface: 150.043

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