PUBCHEM-ZINC03870516

MMsINC code: MMs03079670

• Type: Neutral
• Formula: C₂₁H₃₃N₅O₄
• SMILES: O(CC)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NNCCCCN
• InChI: InChI=1/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=103.285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.526 g/mol
• logS: -2.58023
• SlogP: 0.69447
• Reactive groups: 0

Topological Properties

• Globularity: 0.028756
• Sterimol/B1: 2.28165
• Sterimol/B2: 2.67955
• Sterimol/B3: 3.64036
• Sterimol/B4: 12.3708
• Sterimol/L: 21.5773

Surface and Volume Properties

• Accessible surface: 769.255
• Positive charged surface: 563.923
• Negative charged surface: 205.332
• Volume: 415.25
• Hydrophobic surface: 567.997
• Hydrophilic surface: 201.258

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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