PUBCHEM-ZINC06190959

MMsINC code: MMs03591196

• Type: Ionized
• Formula: C₂₀H₃₅N₆O₆+
• SMILES: O=C1N(CC(O)CN2CC[NH+](CC2)CC(O)CN2C(=O)C(NC2=O)(C)C)C(=O)NC1(C)C
• InChI: InChI=1/C20H34N6O6/c1-19(2)15(29)25(17(31)21-19)11-13(27)9-23-5-7-24(8-6-23)10-14(28)12-26-16(30)20(3,4)22-18(26)32/h13-14,27-28H,5-12H2,1-4H3,(H,21,31)(H,22,32)/p+1/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=41.8628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.536 g/mol
• logS: -1.30243
• SlogP: -3.4305
• Reactive groups: 0

Topological Properties

• Globularity: 0.0355003
• Sterimol/B1: 3.84424
• Sterimol/B2: 3.84914
• Sterimol/B3: 4.08595
• Sterimol/B4: 6.36858
• Sterimol/L: 22.2628

Surface and Volume Properties

• Accessible surface: 757.68
• Positive charged surface: 556.03
• Negative charged surface: 201.65
• Volume: 425.5
• Hydrophobic surface: 448.2
• Hydrophilic surface: 309.48

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

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