NCID-ZINC01765976

MMsINC code: MMs02369718

• Type: Neutral
• Formula: C₂₁H₂₃N₇O₆
• SMILES: O=C1N=C(NC)N(c2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)C
• InChI: InChI=1/C21H23N7O6/c1-22-21-27-19(32)16-17(28(21)2)24-10-13(25-16)9-23-12-5-3-11(4-6-12)18(31)26-14(20(33)34)7-8-15(29)30/h3-6,10,14,23H,7-9H2,1-2H3,(H,26,31)(H,29,30)(H,33,34)(H,22,27,32)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=101.201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.458 g/mol
• logS: -1.81336
• SlogP: 0.5683
• Reactive groups: 0

Topological Properties

• Globularity: 0.027036
• Sterimol/B1: 2.63755
• Sterimol/B2: 3.68501
• Sterimol/B3: 4.95332
• Sterimol/B4: 7.01429
• Sterimol/L: 23.0248

Surface and Volume Properties

• Accessible surface: 776.364
• Positive charged surface: 532.533
• Negative charged surface: 243.831
• Volume: 411.75
• Hydrophobic surface: 417.639
• Hydrophilic surface: 358.725

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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: 0