PUBCHEM-ZINC05763028

MMsINC code: MMs03376328

• Type: Neutral
• Formula: C₂₂H₃₃N₇O₅
• SMILES: O(C(=O)CNC(=O)C(NC(=O)C(NC(=O)CC(c1[nH]ccn1)c1[nH]ccn1)C(CC)C)C)CC
• InChI: InChI=1/C22H33N7O5/c1-5-13(3)18(22(33)28-14(4)21(32)27-12-17(31)34-6-2)29-16(30)11-15(19-23-7-8-24-19)20-25-9-10-26-20/h7-10,13-15,18H,5-6,11-12H2,1-4H3,(H,23,24)(H,25,26)(H,27,32)(H,28,33)(H,29,30)/t13-,14+,18+/m1/s1

Potential Energy
Epot(MMFF94)=90.9447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.55 g/mol
• logS: -2.64264
• SlogP: 0.3697
• Reactive groups: 1

Topological Properties

• Globularity: 0.0643831
• Sterimol/B1: 2.88406
• Sterimol/B2: 3.01525
• Sterimol/B3: 6.71039
• Sterimol/B4: 7.76726
• Sterimol/L: 24.3883

Surface and Volume Properties

• Accessible surface: 835.23
• Positive charged surface: 588.713
• Negative charged surface: 246.517
• Volume: 450.625
• Hydrophobic surface: 517.138
• Hydrophilic surface: 318.092

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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