ANALYTICONDISCOVERY-ZINC05414454

MMsINC code: MMs00036961

• Type: Neutral
• Formula: C₂₃H₃₃N₅O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1n(ccc1)C)C(=O)C1CCCCC1
• InChI: InChI=1/C23H33N5O4/c1-26-12-6-10-18(26)23(32)27-13-14-28(22(31)16-7-3-2-4-8-16)19(15-27)21(30)25-17-9-5-11-24-20(17)29/h6,10,12,16-17,19H,2-5,7-9,11,13-15H2,1H3,(H,24,29)(H,25,30)/t17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=158.406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.548 g/mol
• logS: -2.88263
• SlogP: 1.0124
• Reactive groups: 0

Topological Properties

• Globularity: 0.0831492
• Sterimol/B1: 3.20806
• Sterimol/B2: 3.77977
• Sterimol/B3: 5.06488
• Sterimol/B4: 10.3956
• Sterimol/L: 16.9216

Surface and Volume Properties

• Accessible surface: 701.576
• Positive charged surface: 519.055
• Negative charged surface: 182.521
• Volume: 420.875
• Hydrophobic surface: 553.857
• Hydrophilic surface: 147.719

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