FDA-ZINC03830327

MMsINC code: MMs01726117

• Type: Ionized
• Formula: C₃₂H₄₁BrN₅O₅+
• SMILES: Brc1[nH]c2c3c1CC1[NH+](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)/p+1/t18-,23+,24+,25-,31-,32+/m0/s1

Potential Energy
Epot(MMFF94)=102.414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 655.614 g/mol
• logS: -7.08203
• SlogP: 1.77567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0882995
• Sterimol/B1: 2.57215
• Sterimol/B2: 2.87533
• Sterimol/B3: 6.45519
• Sterimol/B4: 9.56725
• Sterimol/L: 18.92

Surface and Volume Properties

• Accessible surface: 888.323
• Positive charged surface: 571.393
• Negative charged surface: 312.62
• Volume: 582
• Hydrophobic surface: 685.615
• Hydrophilic surface: 202.708

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• 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