PUBCHEM-ZINC02077983

MMsINC code: MMs02870144

• Type: Neutral
• Formula: C₂₈H₃₁N₆O₇+
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)C(=O)c1ccc[n+](c1)Cc1ccccc1)C(OC(=O)C)C(OC(=O)C)C)NC(=O)C
• InChI: InChI=1/C28H30N6O7/c1-16(40-18(3)36)24(41-19(4)37)22-13-29-25-23(26(38)32-28(31-25)30-17(2)35)34(22)27(39)21-11-8-12-33(15-21)14-20-9-6-5-7-10-20/h5-12,15-16,22,24H,13-14H2,1-4H3,(H2-,29,30,31,32,35,38)/p+1/t16-,22-,24-/m0/s1

Potential Energy
Epot(MMFF94)=254.236 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.591 g/mol
• logS: -4.61071
• SlogP: 0.3771
• Reactive groups: 0

Topological Properties

• Globularity: 0.112927
• Sterimol/B1: 2.36093
• Sterimol/B2: 3.45635
• Sterimol/B3: 6.51693
• Sterimol/B4: 7.79012
• Sterimol/L: 20.1595

Surface and Volume Properties

• Accessible surface: 738.561
• Positive charged surface: 504.14
• Negative charged surface: 234.421
• Volume: 504.5
• Hydrophobic surface: 503.771
• Hydrophilic surface: 234.79

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

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