ANALYTICONDISCOVERY-ZINC04260183

MMsINC code: MMs00034290

• Type: Neutral
• Formula: C₂₃H₂₈N₄O₃
• SMILES: O=C1N2C(CN(CC2)C(=O)C2CCCCC2)C(=O)NC1Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C23H28N4O3/c28-21-20-14-26(22(29)15-6-2-1-3-7-15)10-11-27(20)23(30)19(25-21)12-16-13-24-18-9-5-4-8-17(16)18/h4-5,8-9,13,15,19-20,24H,1-3,6-7,10-12,14H2,(H,25,28)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=143.079 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.502 g/mol
• logS: -4.16774
• SlogP: 1.82847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0427715
• Sterimol/B1: 2.42783
• Sterimol/B2: 3.28816
• Sterimol/B3: 3.72184
• Sterimol/B4: 7.99754
• Sterimol/L: 19.3522

Surface and Volume Properties

• Accessible surface: 653.505
• Positive charged surface: 442.265
• Negative charged surface: 208.646
• Volume: 388.75
• Hydrophobic surface: 494.618
• Hydrophilic surface: 158.887

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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