ANALYTICONDISCOVERY-ZINC03839083

MMsINC code: MMs00026372

• Type: Neutral
• Formula: C₂₄H₃₈N₆O₄
• SMILES: O=C(N1CC(NC(=O)NC2CCCCC2)CC1C(=O)NC(CC(C)C)C(=O)N)c1n(ccc1)C
• InChI: InChI=1/C24H38N6O4/c1-15(2)12-18(21(25)31)28-22(32)20-13-17(27-24(34)26-16-8-5-4-6-9-16)14-30(20)23(33)19-10-7-11-29(19)3/h7,10-11,15-18,20H,4-6,8-9,12-14H2,1-3H3,(H2,25,31)(H,28,32)(H2,26,27,34)/t17-,18-,20-/m0/s1

Potential Energy
Epot(MMFF94)=82.789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.606 g/mol
• logS: -3.76126
• SlogP: 1.6155
• Reactive groups: 1

Topological Properties

• Globularity: 0.0606539
• Sterimol/B1: 2.36028
• Sterimol/B2: 2.38428
• Sterimol/B3: 7.15667
• Sterimol/B4: 10.7874
• Sterimol/L: 20.5436

Surface and Volume Properties

• Accessible surface: 808.314
• Positive charged surface: 595.413
• Negative charged surface: 212.901
• Volume: 464.75
• Hydrophobic surface: 561.243
• Hydrophilic surface: 247.071

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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