NCID-ZINC05328817

MMsINC code: MMs02451712

• Type: Neutral
• Formula: C₂₂H₂₇N₅O₄
• SMILES: O=C(NCC(=O)NC(Cc1ccccc1)C(=O)N)C(NC(=O)CN)Cc1ccccc1
• InChI: InChI=1/C22H27N5O4/c23-13-19(28)27-18(12-16-9-5-2-6-10-16)22(31)25-14-20(29)26-17(21(24)30)11-15-7-3-1-4-8-15/h1-10,17-18H,11-14,23H2,(H2,24,30)(H,25,31)(H,26,29)(H,27,28)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=131.768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.489 g/mol
• logS: -3.73691
• SlogP: -0.99846
• Reactive groups: 0

Topological Properties

• Globularity: 0.129187
• Sterimol/B1: 2.51382
• Sterimol/B2: 4.70736
• Sterimol/B3: 7.35728
• Sterimol/B4: 8.58667
• Sterimol/L: 17.1201

Surface and Volume Properties

• Accessible surface: 737.79
• Positive charged surface: 464.334
• Negative charged surface: 273.456
• Volume: 407.5
• Hydrophobic surface: 477.386
• Hydrophilic surface: 260.404

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0