NCID-ZINC05954802

MMsINC code: MMs02512884

• Type: Neutral
• Formula: C₂₆H₃₅N₅O₅
• SMILES: O1C(COC(=O)CCCCCCCCCc2ccccc2)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C26H35N5O5/c1-19-17-31(26(34)28-25(19)33)23-16-21(29-30-27)22(36-23)18-35-24(32)15-11-6-4-2-3-5-8-12-20-13-9-7-10-14-20/h7,9-10,13-14,17,21-23H,2-6,8,11-12,15-16,18H2,1H3,(H,28,33,34)/t21-,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=55.8823 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.596 g/mol
• logS: -6.59011
• SlogP: 5.14257
• Reactive groups: 1

Topological Properties

• Globularity: 0.0165317
• Sterimol/B1: 2.49807
• Sterimol/B2: 2.95271
• Sterimol/B3: 4.57685
• Sterimol/B4: 10.8033
• Sterimol/L: 27.0967

Surface and Volume Properties

• Accessible surface: 887.245
• Positive charged surface: 572.609
• Negative charged surface: 314.636
• Volume: 480.375
• Hydrophobic surface: 646.302
• Hydrophilic surface: 240.943

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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