NCID-ZINC05385736

MMsINC code: MMs02457458

• Type: Neutral
• Formula: C₂₁H₂₁N₅O₆
• SMILES: O=C1N=C(Nc2c1cc(NCc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)cc2)N
• InChI: InChI=1/C21H21N5O6/c22-21-25-15-6-5-13(9-14(15)19(30)26-21)23-10-11-1-3-12(4-2-11)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=53.895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.428 g/mol
• logS: -3.92452
• SlogP: 1.4933
• Reactive groups: 0

Topological Properties

• Globularity: 0.0265855
• Sterimol/B1: 2.24468
• Sterimol/B2: 2.68535
• Sterimol/B3: 4.39107
• Sterimol/B4: 8.60122
• Sterimol/L: 21.8076

Surface and Volume Properties

• Accessible surface: 726.329
• Positive charged surface: 436.93
• Negative charged surface: 289.399
• Volume: 386.5
• Hydrophobic surface: 327.124
• Hydrophilic surface: 399.205

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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