FDA-ZINC03830326

MMsINC code: MMs01726114

• Type: Neutral
• Formula: C₃₂H₄₀BrN₅O₅
• SMILES: Brc1[nH]c2c3c1CC1N(CC(C=C1c3ccc2)C(=O)NC1(OC2(O)N(C(CC(C)C)C(=O)N3C2CCC3)C1=O)C(C)C)C
• InChI: InChI=1/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23+,24-,25+,31-,32+/m0/s1

Potential Energy
Epot(MMFF94)=195.405 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 654.606 g/mol
• logS: -7.10642
• SlogP: 3.19277
• Reactive groups: 0

Topological Properties

• Globularity: 0.122106
• Sterimol/B1: 2.31898
• Sterimol/B2: 4.24573
• Sterimol/B3: 6.27892
• Sterimol/B4: 10.1546
• Sterimol/L: 17.9518

Surface and Volume Properties

• Accessible surface: 849.615
• Positive charged surface: 553.502
• Negative charged surface: 292.722
• Volume: 574.875
• Hydrophobic surface: 677.08
• Hydrophilic surface: 172.535

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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