ANALYTICONDISCOVERY-ZINC04277906

MMsINC code: MMs00035448

• Type: Neutral
• Formula: C₂₄H₄₂N₆O₄
• SMILES: O=C(N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)NC(C)C)C1CCNCC1
• InChI: InChI=1/C24H42N6O4/c1-16(2)27-24(34)29-12-13-30(23(33)18-8-10-26-11-9-18)20(15-29)22(32)28-19(21(25)31)14-17-6-4-3-5-7-17/h16-20,26H,3-15H2,1-2H3,(H2,25,31)(H,27,34)(H,28,32)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=107.26 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.638 g/mol
• logS: -3.89815
• SlogP: 0.5573
• Reactive groups: 0

Topological Properties

• Globularity: 0.0730838
• Sterimol/B1: 2.93982
• Sterimol/B2: 3.57068
• Sterimol/B3: 4.80576
• Sterimol/B4: 12.2219
• Sterimol/L: 17.2053

Surface and Volume Properties

• Accessible surface: 778.975
• Positive charged surface: 622.748
• Negative charged surface: 156.227
• Volume: 471.625
• Hydrophobic surface: 567.762
• Hydrophilic surface: 211.213

Pharmacophoric Properties

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