NCID-ZINC05081601

MMsINC code: MMs02437753

• Type: Neutral
• Formula: C₂₉H₃₅N₅O₇
• SMILES: O=C1N(C(C(C)C)C(=O)NC(CCCNC(NC(OCc2ccccc2)=O)=N)C(OCC)=O)C(=O)c2c1cccc2
• InChI: InChI=1/C29H35N5O7/c1-4-40-27(38)22(15-10-16-31-28(30)33-29(39)41-17-19-11-6-5-7-12-19)32-24(35)23(18(2)3)34-25(36)20-13-8-9-14-21(20)26(34)37/h5-9,11-14,18,22-23H,4,10,15-17H2,1-3H3,(H,32,35)(H3,30,31,33,39)/t22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=68.3608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 565.627 g/mol
• logS: -6.42355
• SlogP: 2.85247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0676967
• Sterimol/B1: 4.63287
• Sterimol/B2: 4.85738
• Sterimol/B3: 7.09211
• Sterimol/B4: 10.349
• Sterimol/L: 22.0478

Surface and Volume Properties

• Accessible surface: 954.719
• Positive charged surface: 600.898
• Negative charged surface: 353.82
• Volume: 536.375
• Hydrophobic surface: 666.734
• Hydrophilic surface: 287.985

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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