CHEMSTAR-ZINC04113235

MMsINC code: MMs01105935

• Type: Neutral
• Formula: C₃₃H₄₆N₂O₂
• SMILES: O=C(NC1CCC(CC1)CC1CCC(NC(=O)C(CC)c2ccccc2)CC1)C(CC)c1ccccc1
• InChI: InChI=1/C33H46N2O2/c1-3-30(26-11-7-5-8-12-26)32(36)34-28-19-15-24(16-20-28)23-25-17-21-29(22-18-25)35-33(37)31(4-2)27-13-9-6-10-14-27/h5-14,24-25,28-31H,3-4,15-23H2,1-2H3,(H,34,36)(H,35,37)/t24-,25-,28-,29+,30-,31-/m1/s1

Potential Energy
Epot(MMFF94)=99.1391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.743 g/mol
• logS: -8.23502
• SlogP: 7.1141
• Reactive groups: 0

Topological Properties

• Globularity: 0.0514708
• Sterimol/B1: 2.1834
• Sterimol/B2: 6.08668
• Sterimol/B3: 6.16717
• Sterimol/B4: 6.4705
• Sterimol/L: 22.6094

Surface and Volume Properties

• Accessible surface: 893.177
• Positive charged surface: 615.82
• Negative charged surface: 277.358
• Volume: 538.625
• Hydrophobic surface: 807.76
• Hydrophilic surface: 85.417

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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