AURORAFEINCHEMIE-ZINC05488774

MMsINC code: MMs00475853

• Type: Neutral
• Formula: C₂₁H₂₉N₅O₃
• SMILES: O1CCCC1CNC(=O)C(NC(=O)N1CCn2c3c(nc12)cccc3)CC(C)C
• InChI: InChI=1/C21H29N5O3/c1-14(2)12-17(19(27)22-13-15-6-5-11-29-15)24-21(28)26-10-9-25-18-8-4-3-7-16(18)23-20(25)26/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3,(H,22,27)(H,24,28)/t15-,17+/m1/s1

Potential Energy
Epot(MMFF94)=76.2213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.495 g/mol
• logS: -4.8135
• SlogP: 2.5422
• Reactive groups: 0

Topological Properties

• Globularity: 0.0717266
• Sterimol/B1: 2.31948
• Sterimol/B2: 2.42555
• Sterimol/B3: 6.26791
• Sterimol/B4: 10.2679
• Sterimol/L: 18.5853

Surface and Volume Properties

• Accessible surface: 708.478
• Positive charged surface: 520.918
• Negative charged surface: 187.56
• Volume: 388
• Hydrophobic surface: 579.19
• Hydrophilic surface: 129.288

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