NCID-ZINC04366785

MMsINC code: MMs02384304

• Type: Neutral
• Formula: C₂₉H₂₇N₅O₄
• SMILES: O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C29H27N5O4/c30-26-23-27(32-17-31-26)34(18-33-23)28-25(36)24(35)22(38-28)16-37-29(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22,24-25,28,35-36H,16H2,(H2,30,31,32)/t22-,24+,25-,28+/m0/s1

Potential Energy
Epot(MMFF94)=198.885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 509.566 g/mol
• logS: -6.61156
• SlogP: 3.4434
• Reactive groups: 0

Topological Properties

• Globularity: 0.193777
• Sterimol/B1: 2.56214
• Sterimol/B2: 4.1184
• Sterimol/B3: 8.48779
• Sterimol/B4: 9.3356
• Sterimol/L: 17.1017

Surface and Volume Properties

• Accessible surface: 775.955
• Positive charged surface: 518.727
• Negative charged surface: 257.228
• Volume: 472.25
• Hydrophobic surface: 532.782
• Hydrophilic surface: 243.173

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0