PUBCHEM-ZINC04192124

MMsINC code: MMs03097996

• Type: Neutral
• Formula: C₃₂H₃₅N₅O₄
• SMILES: O=C1N(CCCOCC)C(Nc2cc(ccc2)C(=O)N2CCC(N3c4c(NC3=O)cccc4)CC2)c2c1cccc2
• InChI: InChI=1/C32H35N5O4/c1-2-41-20-8-17-36-29(25-11-3-4-12-26(25)31(36)39)33-23-10-7-9-22(21-23)30(38)35-18-15-24(16-19-35)37-28-14-6-5-13-27(28)34-32(37)40/h3-7,9-14,21,24,29,33H,2,8,15-20H2,1H3,(H,34,40)/t29-/m1/s1

Potential Energy
Epot(MMFF94)=111.753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.663 g/mol
• logS: -6.19311
• SlogP: 5.4319
• Reactive groups: 0

Topological Properties

• Globularity: 0.0491221
• Sterimol/B1: 2.69661
• Sterimol/B2: 3.13636
• Sterimol/B3: 5.4629
• Sterimol/B4: 11.4885
• Sterimol/L: 23.536

Surface and Volume Properties

• Accessible surface: 903.951
• Positive charged surface: 590.077
• Negative charged surface: 313.874
• Volume: 532.625
• Hydrophobic surface: 723.846
• Hydrophilic surface: 180.105

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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