ANALYTICONDISCOVERY-ZINC03839362

MMsINC code: MMs00026540

• Type: Neutral
• Formula: C₂₂H₂₉N₅O₄
• SMILES: O=C1N2C(CC(NC(=O)C3CCCC3)C2)C(=O)NC2C1N(CC2)C(=O)c1n(ccc1)C
• InChI: InChI=1/C22H29N5O4/c1-25-9-4-7-16(25)21(30)26-10-8-15-18(26)22(31)27-12-14(11-17(27)20(29)24-15)23-19(28)13-5-2-3-6-13/h4,7,9,13-15,17-18H,2-3,5-6,8,10-12H2,1H3,(H,23,28)(H,24,29)/t14-,15-,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=181.715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.505 g/mol
• logS: -2.51625
• SlogP: 0.3731
• Reactive groups: 0

Topological Properties

• Globularity: 0.0311062
• Sterimol/B1: 2.41198
• Sterimol/B2: 2.71564
• Sterimol/B3: 3.93918
• Sterimol/B4: 9.87718
• Sterimol/L: 19.9789

Surface and Volume Properties

• Accessible surface: 690.412
• Positive charged surface: 513.265
• Negative charged surface: 177.147
• Volume: 399.625
• Hydrophobic surface: 542.377
• Hydrophilic surface: 148.035

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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