NCID-ZINC03947595

MMsINC code: MMs02382017

• Type: Neutral
• Formula: C₃₂H₄₁N₅O₅
• SMILES: O1C(NC(=O)C2C=C3C(N(C2)C)Cc2c4c3cccc4[nH]c2)(C(C)C)C(=O)N2C(CC(C)C)C(=O)N3C(CCC3)C12O
• InChI: InChI=1/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26+,31-,32+/m0/s1

Potential Energy
Epot(MMFF94)=201.977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 575.71 g/mol
• logS: -5.70477
• SlogP: 2.43027
• Reactive groups: 0

Topological Properties

• Globularity: 0.08213
• Sterimol/B1: 2.28001
• Sterimol/B2: 3.18386
• Sterimol/B3: 5.81538
• Sterimol/B4: 9.89008
• Sterimol/L: 19.5273

Surface and Volume Properties

• Accessible surface: 833.551
• Positive charged surface: 584.38
• Negative charged surface: 244.075
• Volume: 543.625
• Hydrophobic surface: 615.957
• Hydrophilic surface: 217.594

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