NCID-ZINC02572666

MMsINC code: MMs02380351

• Type: Neutral
• Formula: C₂₀H₂₅N₇O₆
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)C)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=89.7875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.463 g/mol
• logS: -2.66009
• SlogP: -1.3365
• Reactive groups: 0

Topological Properties

• Globularity: 0.11209
• Sterimol/B1: 2.91067
• Sterimol/B2: 3.49305
• Sterimol/B3: 6.59144
• Sterimol/B4: 6.69185
• Sterimol/L: 17.5055

Surface and Volume Properties

• Accessible surface: 737.271
• Positive charged surface: 505.495
• Negative charged surface: 231.776
• Volume: 404
• Hydrophobic surface: 317.379
• Hydrophilic surface: 419.892

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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