NCID-ZINC05883735

MMsINC code: MMs02509551

• Type: Neutral
• Formula: C₃₃H₄₉N₃
• SMILES: n1n(c2NC3CCC4C5CCC(C(CCCC(C)C)C)C5(CCC4C3(Cc2c1)C)C)-c1ccccc1
• InChI: InChI=1/C33H49N3/c1-22(2)10-9-11-23(3)27-15-16-28-26-14-17-30-33(5,29(26)18-19-32(27,28)4)20-24-21-34-36(31(24)35-30)25-12-7-6-8-13-25/h6-8,12-13,21-23,26-30,35H,9-11,14-20H2,1-5H3/t23-,26+,27-,28-,29-,30+,32-,33-/m1/s1

Potential Energy
Epot(MMFF94)=370.952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.776 g/mol
• logS: -11.4173
• SlogP: 8.53007
• Reactive groups: 0

Topological Properties

• Globularity: 0.137776
• Sterimol/B1: 4.04322
• Sterimol/B2: 4.91762
• Sterimol/B3: 5.13515
• Sterimol/B4: 9.25834
• Sterimol/L: 17.5168

Surface and Volume Properties

• Accessible surface: 737.541
• Positive charged surface: 520.511
• Negative charged surface: 217.03
• Volume: 515.625
• Hydrophobic surface: 632.711
• Hydrophilic surface: 104.83

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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