NCID-ZINC01570367

MMsINC code: MMs02230721

• Type: Neutral
• Formula: C₂₁H₂₃N₆O₆+
• SMILES: O=C1NC(=NC2=C1[N+]=1C(CC2)CN(C=1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H22N6O6/c22-21-24-14-6-5-13-9-26(10-27(13)17(14)19(31)25-21)12-3-1-11(2-4-12)18(30)23-15(20(32)33)7-8-16(28)29/h1-4,10,13,15H,5-9H2,(H5-,22,23,24,25,28,29,30,31,32,33)/p+1/t13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=72.0117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.451 g/mol
• logS: -3.33214
• SlogP: -0.5863
• Reactive groups: 0

Topological Properties

• Globularity: 0.0413161
• Sterimol/B1: 2.51463
• Sterimol/B2: 3.97396
• Sterimol/B3: 4.62402
• Sterimol/B4: 6.43519
• Sterimol/L: 21.2464

Surface and Volume Properties

• Accessible surface: 718.869
• Positive charged surface: 476.195
• Negative charged surface: 242.674
• Volume: 394.75
• Hydrophobic surface: 316.975
• Hydrophilic surface: 401.894

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 2
• 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