ANALYTICONDISCOVERY-ZINC08298285

MMsINC code: MMs00040270

• Type: Neutral
• Formula: C₂₀H₂₇N₅O₃
• SMILES: O(C)c1ccccc1CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)CO
• InChI: InChI=1/C20H27N5O3/c1-28-19-5-3-2-4-15(19)9-21-20(27)18-12-24-7-6-14(18)8-17(24)11-25-10-16(13-26)22-23-25/h2-5,10,14,17-18,26H,6-9,11-13H2,1H3,(H,21,27)/t14-,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=91.145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.468 g/mol
• logS: -1.5819
• SlogP: 1.605
• Reactive groups: 0

Topological Properties

• Globularity: 0.110545
• Sterimol/B1: 3.24253
• Sterimol/B2: 4.21805
• Sterimol/B3: 4.68369
• Sterimol/B4: 8.55512
• Sterimol/L: 14.9264

Surface and Volume Properties

• Accessible surface: 655.327
• Positive charged surface: 482.296
• Negative charged surface: 173.03
• Volume: 369.75
• Hydrophobic surface: 503.247
• Hydrophilic surface: 152.08

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1