NCID-ZINC05841537

MMsINC code: MMs02505727

• Type: Neutral
• Formula: C₃₂H₃₀N₂O₃
• SMILES: O(C)c1ccc(N2C(=O)C3C(c4[nH]c5c(c4C4C3CC(CC4)c3ccccc3)cccc5C)C2=O)cc1
• InChI: InChI=1/C32H30N2O3/c1-18-7-6-10-24-26-23-16-11-20(19-8-4-3-5-9-19)17-25(23)27-28(30(26)33-29(18)24)32(36)34(31(27)35)21-12-14-22(37-2)15-13-21/h3-10,12-15,20,23,25,27-28,33H,11,16-17H2,1-2H3/t20-,23-,25+,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=157.508 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.603 g/mol
• logS: -7.97785
• SlogP: 6.43922
• Reactive groups: 0

Topological Properties

• Globularity: 0.0607246
• Sterimol/B1: 2.15891
• Sterimol/B2: 3.26397
• Sterimol/B3: 4.34409
• Sterimol/B4: 15.3169
• Sterimol/L: 19.0306

Surface and Volume Properties

• Accessible surface: 769.335
• Positive charged surface: 479.267
• Negative charged surface: 285.192
• Volume: 474.875
• Hydrophobic surface: 699.218
• Hydrophilic surface: 70.117

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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