PUBCHEM-ZINC03873181

MMsINC code: MMs03081766

• Type: Neutral
• Formula: C₂₃H₃₆N₆O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CCCCN)Cc1c2c([nH]c1)cccc2)CCCCN
• InChI: InChI=1/C23H36N6O4/c24-11-5-3-8-17(26)21(30)29-20(13-15-14-27-18-9-2-1-7-16(15)18)22(31)28-19(23(32)33)10-4-6-12-25/h1-2,7,9,14,17,19-20,27H,3-6,8,10-13,24-26H2,(H,28,31)(H,29,30)(H,32,33)/t17-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=77.9358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.579 g/mol
• logS: -2.33549
• SlogP: 0.34987
• Reactive groups: 0

Topological Properties

• Globularity: 0.124057
• Sterimol/B1: 3.10986
• Sterimol/B2: 5.331
• Sterimol/B3: 5.96709
• Sterimol/B4: 8.11717
• Sterimol/L: 20.4924

Surface and Volume Properties

• Accessible surface: 794.823
• Positive charged surface: 581.817
• Negative charged surface: 210.139
• Volume: 453.625
• Hydrophobic surface: 433.781
• Hydrophilic surface: 361.042

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0