NCID-ZINC01562962

MMsINC code: MMs02224800

• Type: Neutral
• Formula: C₂₁H₂₅N₉O₄
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)CCC(=O)NC
• InChI: InChI=1/C21H25N9O4/c1-24-15(31)8-7-14(20(33)34)27-19(32)11-3-5-13(6-4-11)30(2)10-12-9-25-18-16(26-12)17(22)28-21(23)29-18/h3-6,9,14H,7-8,10H2,1-2H3,(H,24,31)(H,27,32)(H,33,34)(H4,22,23,25,28,29)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=97.9189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.49 g/mol
• logS: -3.42522
• SlogP: 0.1962
• Reactive groups: 0

Topological Properties

• Globularity: 0.0516077
• Sterimol/B1: 2.76251
• Sterimol/B2: 3.57152
• Sterimol/B3: 3.67724
• Sterimol/B4: 10.5709
• Sterimol/L: 16.0992

Surface and Volume Properties

• Accessible surface: 754.515
• Positive charged surface: 549.284
• Negative charged surface: 205.231
• Volume: 419.5
• Hydrophobic surface: 364.736
• Hydrophilic surface: 389.779

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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