ANALYTICONDISCOVERY-ZINC05396080

MMsINC code: MMs00035607

• Type: Neutral
• Formula: C₂₄H₃₆N₆O₄
• SMILES: O=C(N1CC(N(CC1)C(=O)NC1CCCCC1)C(=O)NC(C(=O)N)C)c1ccc(N(C)C)cc1
• InChI: InChI=1/C24H36N6O4/c1-16(21(25)31)26-22(32)20-15-29(23(33)17-9-11-19(12-10-17)28(2)3)13-14-30(20)24(34)27-18-7-5-4-6-8-18/h9-12,16,18,20H,4-8,13-15H2,1-3H3,(H2,25,31)(H,26,32)(H,27,34)/t16-,20-/m1/s1

Potential Energy
Epot(MMFF94)=168.402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.59 g/mol
• logS: -3.65855
• SlogP: 0.9113
• Reactive groups: 0

Topological Properties

• Globularity: 0.0463508
• Sterimol/B1: 3.08184
• Sterimol/B2: 4.07583
• Sterimol/B3: 5.14831
• Sterimol/B4: 9.73683
• Sterimol/L: 18.2608

Surface and Volume Properties

• Accessible surface: 783.67
• Positive charged surface: 596.435
• Negative charged surface: 187.235
• Volume: 455.375
• Hydrophobic surface: 594.816
• Hydrophilic surface: 188.854

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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