ANALYTICONDISCOVERY-ZINC03839723

MMsINC code: MMs00026744

• Type: Neutral
• Formula: C₂₄H₃₈N₆O₄
• SMILES: O=C(N1CCC(NC(=O)C2CCNCC2)CC1C(=O)NC(CC(C)C)C(=O)N)c1n(ccc1)C
• InChI: InChI=1/C24H38N6O4/c1-15(2)13-18(21(25)31)28-23(33)20-14-17(27-22(32)16-6-9-26-10-7-16)8-12-30(20)24(34)19-5-4-11-29(19)3/h4-5,11,15-18,20,26H,6-10,12-14H2,1-3H3,(H2,25,31)(H,27,32)(H,28,33)/t17-,18+,20-/m0/s1

Potential Energy
Epot(MMFF94)=108.069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.606 g/mol
• logS: -2.72647
• SlogP: 0.4895
• Reactive groups: 0

Topological Properties

• Globularity: 0.138876
• Sterimol/B1: 3.24689
• Sterimol/B2: 3.64164
• Sterimol/B3: 5.89441
• Sterimol/B4: 12.0456
• Sterimol/L: 17.0159

Surface and Volume Properties

• Accessible surface: 779.458
• Positive charged surface: 587.121
• Negative charged surface: 192.337
• Volume: 463.75
• Hydrophobic surface: 550.306
• Hydrophilic surface: 229.152

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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