NCID-ZINC05201807

MMsINC code: MMs02447685

• Type: Neutral
• Formula: C₁₉H₃₀N₆O₅
• SMILES: OC(C(NC(=O)C(N)CCCNC(N)=N)C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C19H30N6O5/c1-11(26)15(25-16(27)13(20)8-5-9-23-19(21)22)17(28)24-14(18(29)30)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-15,26H,5,8-10,20H2,1H3,(H,24,28)(H,25,27)(H,29,30)(H4,21,22,23)/t11-,13+,14+,15-/m1/s1

Potential Energy
Epot(MMFF94)=54.6699 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.486 g/mol
• logS: -2.301
• SlogP: -1.74536
• Reactive groups: 0

Topological Properties

• Globularity: 0.0997152
• Sterimol/B1: 3.71175
• Sterimol/B2: 4.55202
• Sterimol/B3: 5.6245
• Sterimol/B4: 6.98375
• Sterimol/L: 18.6199

Surface and Volume Properties

• Accessible surface: 715.801
• Positive charged surface: 493.662
• Negative charged surface: 222.14
• Volume: 398.125
• Hydrophobic surface: 343.036
• Hydrophilic surface: 372.765

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0