PUBCHEM-ZINC06067145

MMsINC code: MMs03520072

• Type: Ionized
• Formula: C₂₀H₂₈N₆O₄+2
• SMILES: O(CC(O)CN1C2=C(NC1=[N+]1CC[NH2+]CC1)N(C)C(=O)NC2=O)c1cc(ccc1)C
• InChI: InChI=1/C20H26N6O4/c1-13-4-3-5-15(10-13)30-12-14(27)11-26-16-17(24(2)20(29)23-18(16)28)22-19(26)25-8-6-21-7-9-25/h3-5,10,14,21,27H,6-9,11-12H2,1-2H3,(H,23,28,29)/p+2/t14-/m0/s1

Potential Energy
Epot(MMFF94)=64.3623 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.482 g/mol
• logS: -2.75589
• SlogP: -2.06388
• Reactive groups: 0

Topological Properties

• Globularity: 0.122261
• Sterimol/B1: 2.50827
• Sterimol/B2: 5.85167
• Sterimol/B3: 5.98348
• Sterimol/B4: 7.1001
• Sterimol/L: 17.0295

Surface and Volume Properties

• Accessible surface: 697.697
• Positive charged surface: 531.223
• Negative charged surface: 166.474
• Volume: 392.75
• Hydrophobic surface: 468.585
• Hydrophilic surface: 229.112

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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