ENAMINE-ZINC03121486

MMsINC code: MMs01290636

• Type: Neutral
• Formula: C₃₂H₃₅N₄O₃P
• SMILES: P(C(=O)Nc1ccccc1)(C(=O)Nc1ccccc1)C12CC3(CC(C1)CC(C3)C2)CNC(=O)Nc1ccccc1
• InChI: InChI=1/C32H35N4O3P/c37-28(34-25-10-4-1-5-11-25)33-22-31-17-23-16-24(18-31)20-32(19-23,21-31)40(29(38)35-26-12-6-2-7-13-26)30(39)36-27-14-8-3-9-15-27/h1-15,23-24H,16-22H2,(H,35,38)(H,36,39)(H2,33,34,37)/t23-,24+,31+,32-

Potential Energy
Epot(MMFF94)=135.078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.631 g/mol
• logS: -7.26831
• SlogP: 8.0932
• Reactive groups: 1

Topological Properties

• Globularity: 0.0600859
• Sterimol/B1: 3.91742
• Sterimol/B2: 4.39788
• Sterimol/B3: 6.46411
• Sterimol/B4: 7.17434
• Sterimol/L: 23.2171

Surface and Volume Properties

• Accessible surface: 849.619
• Positive charged surface: 513.601
• Negative charged surface: 336.017
• Volume: 529.75
• Hydrophobic surface: 739.853
• Hydrophilic surface: 109.766

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0