NCID-ZINC05596290

MMsINC code: MMs02478482

• Type: Neutral
• Formula: C₃₄H₄₈N₂O₂
• SMILES: O(C(=O)C)C1/C(/CC2C3C(CCC12C)C1(C(CC(N2CCCC2)CC1)=CC3)C)=C\c1ccc(N(C)C)cc1
• InChI: InChI=1/C34H48N2O2/c1-23(37)38-32-25(20-24-8-11-27(12-9-24)35(4)5)21-31-29-13-10-26-22-28(36-18-6-7-19-36)14-16-33(26,2)30(29)15-17-34(31,32)3/h8-12,20,28-32H,6-7,13-19,21-22H2,1-5H3/b25-20+/t28-,29+,30-,31-,32-,33-,34-/m0/s1

Potential Energy
Epot(MMFF94)=187.484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.77 g/mol
• logS: -6.57671
• SlogP: 7.1048
• Reactive groups: 0

Topological Properties

• Globularity: 0.0413979
• Sterimol/B1: 2.16883
• Sterimol/B2: 2.54614
• Sterimol/B3: 4.35461
• Sterimol/B4: 12.74
• Sterimol/L: 21.4306

Surface and Volume Properties

• Accessible surface: 843.151
• Positive charged surface: 637.736
• Negative charged surface: 205.415
• Volume: 543.75
• Hydrophobic surface: 767.497
• Hydrophilic surface: 75.654

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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