NCID-ZINC04916898

MMsINC code: MMs02415960

• Type: Neutral
• Formula: C₂₉H₄₇N₃O₃
• SMILES: OC1CC2CCC3C4CCC(NC(=O)C5N(CCC5)C(=O)C5NCCC5)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C29H47N3O3/c1-28-13-11-19(33)17-18(28)7-8-20-21-9-10-25(29(21,2)14-12-22(20)28)31-26(34)24-6-4-16-32(24)27(35)23-5-3-15-30-23/h18-25,30,33H,3-17H2,1-2H3,(H,31,34)/t18-,19-,20-,21-,22-,23+,24-,25-,28-,29-/m0/s1

Potential Energy
Epot(MMFF94)=181.862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.713 g/mol
• logS: -5.96581
• SlogP: 3.6178
• Reactive groups: 0

Topological Properties

• Globularity: 0.0372791
• Sterimol/B1: 2.01198
• Sterimol/B2: 5.18793
• Sterimol/B3: 5.27859
• Sterimol/B4: 5.47213
• Sterimol/L: 21.9615

Surface and Volume Properties

• Accessible surface: 766.524
• Positive charged surface: 607.465
• Negative charged surface: 159.059
• Volume: 491.625
• Hydrophobic surface: 637.146
• Hydrophilic surface: 129.378

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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