NCID-ZINC04621785

MMsINC code: MMs02392147

• Type: Neutral
• Formula: C₂₁H₂₅N₇O₇
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)C=O)CN(C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H25N7O7/c1-27(9-13-8-23-17-16(28(13)10-29)19(33)26-21(22)25-17)12-4-2-11(3-5-12)18(32)24-14(20(34)35)6-7-15(30)31/h2-5,10,13-14H,6-9H2,1H3,(H,24,32)(H,30,31)(H,34,35)(H4,22,23,25,26,33)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=111.672 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.473 g/mol
• logS: -2.85601
• SlogP: -1.7856
• Reactive groups: 0

Topological Properties

• Globularity: 0.151381
• Sterimol/B1: 2.87389
• Sterimol/B2: 3.95272
• Sterimol/B3: 6.01371
• Sterimol/B4: 8.99675
• Sterimol/L: 15.2147

Surface and Volume Properties

• Accessible surface: 682.825
• Positive charged surface: 467.474
• Negative charged surface: 215.351
• Volume: 416.125
• Hydrophobic surface: 268.195
• Hydrophilic surface: 414.63

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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