ANALYTICONDISCOVERY-ZINC08299013

MMsINC code: MMs00040616

• Type: Neutral
• Formula: C₂₉H₃₇N₅O₂
• SMILES: O(C)c1ccccc1CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)-c1ccc(cc1)C(C)(C)C
• InChI: InChI=1/C29H37N5O2/c1-29(2,3)23-11-9-20(10-12-23)26-19-34(32-31-26)17-24-15-21-13-14-33(24)18-25(21)28(35)30-16-22-7-5-6-8-27(22)36-4/h5-12,19,21,24-25H,13-18H2,1-4H3,(H,30,35)/t21-,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=133.818 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.648 g/mol
• logS: -6.07272
• SlogP: 4.8108
• Reactive groups: 0

Topological Properties

• Globularity: 0.0684085
• Sterimol/B1: 2.5393
• Sterimol/B2: 5.74206
• Sterimol/B3: 7.12025
• Sterimol/B4: 7.41777
• Sterimol/L: 19.299

Surface and Volume Properties

• Accessible surface: 821.018
• Positive charged surface: 565.521
• Negative charged surface: 255.497
• Volume: 490.75
• Hydrophobic surface: 683.47
• Hydrophilic surface: 137.548

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0