NCID-ZINC04552284

MMsINC code: MMs02391164

• Type: Neutral
• Formula: C₁₈H₂₁N₅O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1nc[nH]c1)C(=O)NCC(=O)NCC(O)=O
• InChI: InChI=1/C18H21N5O6/c24-15(20-9-16(25)26)8-21-17(27)14(6-13-7-19-11-22-13)23-18(28)29-10-12-4-2-1-3-5-12/h1-5,7,11,14H,6,8-10H2,(H,19,22)(H,20,24)(H,21,27)(H,23,28)(H,25,26)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=81.1507 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.395 g/mol
• logS: -2.53532
• SlogP: -0.16943
• Reactive groups: 0

Topological Properties

• Globularity: 0.0235764
• Sterimol/B1: 2.82293
• Sterimol/B2: 2.99264
• Sterimol/B3: 3.84892
• Sterimol/B4: 8.95085
• Sterimol/L: 22.1621

Surface and Volume Properties

• Accessible surface: 694.093
• Positive charged surface: 455.508
• Negative charged surface: 238.585
• Volume: 359
• Hydrophobic surface: 386.176
• Hydrophilic surface: 307.917

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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