NCID-ZINC01726585

MMsINC code: MMs02350299

• Type: Neutral
• Formula: C₂₁H₂₃N₇O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(N)cc3N)nc2)C)cc1)CCC(O)=O
• InChI: InChI=1/C21H23N7O5/c1-28(10-12-9-24-19-18(25-12)14(22)8-16(23)27-19)13-4-2-11(3-5-13)20(31)26-15(21(32)33)6-7-17(29)30/h2-5,8-9,15H,6-7,10H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=139.566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.459 g/mol
• logS: -2.95831
• SlogP: 1.1398
• Reactive groups: 0

Topological Properties

• Globularity: 0.0435534
• Sterimol/B1: 2.50164
• Sterimol/B2: 3.24005
• Sterimol/B3: 4.26238
• Sterimol/B4: 10.3858
• Sterimol/L: 18.9517

Surface and Volume Properties

• Accessible surface: 731.337
• Positive charged surface: 484.806
• Negative charged surface: 246.531
• Volume: 401.25
• Hydrophobic surface: 322.713
• Hydrophilic surface: 408.624

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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