NCID-ZINC05460567

MMsINC code: MMs02463768

• Type: Neutral
• Formula: C₂₁H₂₅N₅O₈
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)=O
• InChI: InChI=1/C21H25N5O8/c22-16(20(28)24-18(21(29)30)11-13-4-7-15(27)8-5-13)3-1-2-10-23-17-9-6-14(25(31)32)12-19(17)26(33)34/h4-9,12,16,18,23,27H,1-3,10-11,22H2,(H,24,28)(H,29,30)/t16-,18+/m1/s1

Potential Energy
Epot(MMFF94)=137.948 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.458 g/mol
• logS: -4.6943
• SlogP: 1.93017
• Reactive groups: 0

Topological Properties

• Globularity: 0.0326265
• Sterimol/B1: 2.39074
• Sterimol/B2: 4.6911
• Sterimol/B3: 5.10148
• Sterimol/B4: 7.22952
• Sterimol/L: 21.3195

Surface and Volume Properties

• Accessible surface: 757.585
• Positive charged surface: 397.558
• Negative charged surface: 360.026
• Volume: 414.25
• Hydrophobic surface: 367.885
• Hydrophilic surface: 389.7

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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