PUBCHEM-ZINC03870867

MMsINC code: MMs03079986

• Type: Neutral
• Formula: C₂₈H₂₆N₄O₅
• SMILES: O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(OC)C(NC)C2)c(O)ccc6)c1cc(O)ccc13
• InChI: InChI=1/C28H26N4O5/c1-28-26(36-3)16(29-2)10-19(37-28)31-17-8-7-12(33)9-14(17)21-22-15(11-30-27(22)35)20-13-5-4-6-18(34)23(13)32(28)25(20)24(21)31/h4-9,16,19,26,29,33-34H,10-11H2,1-3H3,(H,30,35)/t16-,19-,26-,28+/m1/s1

Potential Energy
Epot(MMFF94)=157.24 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.539 g/mol
• logS: -5.80626
• SlogP: 4.4386
• Reactive groups: 0

Topological Properties

• Globularity: 0.161755
• Sterimol/B1: 2.15373
• Sterimol/B2: 4.29831
• Sterimol/B3: 7.21583
• Sterimol/B4: 7.9909
• Sterimol/L: 15.7887

Surface and Volume Properties

• Accessible surface: 660.04
• Positive charged surface: 450.362
• Negative charged surface: 193.358
• Volume: 443
• Hydrophobic surface: 488.629
• Hydrophilic surface: 171.411

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0