NCID-ZINC05385953

MMsINC code: MMs02457520

• Type: Neutral
• Formula: C₂₁H₂₇N₇O₆
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)C)CN(C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H27N7O6/c1-27(10-13-9-23-17-16(28(13)2)19(32)26-21(22)25-17)12-5-3-11(4-6-12)18(31)24-14(20(33)34)7-8-15(29)30/h3-6,13-14H,7-10H2,1-2H3,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/t13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=108.351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.49 g/mol
• logS: -2.79104
• SlogP: -1.3122
• Reactive groups: 0

Topological Properties

• Globularity: 0.055589
• Sterimol/B1: 2.67545
• Sterimol/B2: 2.67546
• Sterimol/B3: 5.73842
• Sterimol/B4: 7.17471
• Sterimol/L: 20.5589

Surface and Volume Properties

• Accessible surface: 736.843
• Positive charged surface: 515.76
• Negative charged surface: 221.083
• Volume: 420.25
• Hydrophobic surface: 322.845
• Hydrophilic surface: 413.998

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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