ANALYTICONDISCOVERY-ZINC05434233

MMsINC code: MMs00038144

• Type: Neutral
• Formula: C₂₄H₃₂N₄O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)C1CCCCC1)C(=O)c1ccccc1
• InChI: InChI=1/C24H32N4O4/c29-21-19(12-7-13-25-21)26-22(30)20-16-27(23(31)17-8-3-1-4-9-17)14-15-28(20)24(32)18-10-5-2-6-11-18/h2,5-6,10-11,17,19-20H,1,3-4,7-9,12-16H2,(H,25,29)(H,26,30)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=154.312 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.544 g/mol
• logS: -4.39248
• SlogP: 1.3147
• Reactive groups: 0

Topological Properties

• Globularity: 0.066652
• Sterimol/B1: 2.51828
• Sterimol/B2: 3.50176
• Sterimol/B3: 4.2344
• Sterimol/B4: 10.3966
• Sterimol/L: 18.4697

Surface and Volume Properties

• Accessible surface: 705.533
• Positive charged surface: 510.855
• Negative charged surface: 194.678
• Volume: 421.75
• Hydrophobic surface: 583.251
• Hydrophilic surface: 122.282

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1