NCID-ZINC05648194

MMsINC code: MMs02482803

• Type: Neutral
• Formula: C₁₈H₂₇N₅O₇
• SMILES: O1C(C(=O)NCCNC(=O)NC2CCCCC2)C(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C18H27N5O7/c24-11-6-9-23(18(29)22-11)16-13(26)12(25)14(30-16)15(27)19-7-8-20-17(28)21-10-4-2-1-3-5-10/h6,9-10,12-14,16,25-26H,1-5,7-8H2,(H,19,27)(H2,20,21,28)(H,22,24,29)/t12-,13+,14+,16+/m0/s1

Potential Energy
Epot(MMFF94)=45.8747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.442 g/mol
• logS: -1.73169
• SlogP: -1.7533
• Reactive groups: 1

Topological Properties

• Globularity: 0.0267962
• Sterimol/B1: 2.89582
• Sterimol/B2: 3.50586
• Sterimol/B3: 3.70214
• Sterimol/B4: 7.51684
• Sterimol/L: 21.5569

Surface and Volume Properties

• Accessible surface: 690.58
• Positive charged surface: 474.916
• Negative charged surface: 215.665
• Volume: 374.5
• Hydrophobic surface: 383.477
• Hydrophilic surface: 307.103

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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