PUBCHEM-ZINC00700111

MMsINC code: MMs02730671

• Type: Neutral
• Formula: C₂₁H₂₅N₅O₃
• SMILES: O=C1NCCCCC1NC(=O)CCN(C(=O)c1nccnc1)Cc1ccccc1
• InChI: InChI=1/C21H25N5O3/c27-19(25-17-8-4-5-10-24-20(17)28)9-13-26(15-16-6-2-1-3-7-16)21(29)18-14-22-11-12-23-18/h1-3,6-7,11-12,14,17H,4-5,8-10,13,15H2,(H,24,28)(H,25,27)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=115.881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.463 g/mol
• logS: -1.81077
• SlogP: 1.5604
• Reactive groups: 0

Topological Properties

• Globularity: 0.0669024
• Sterimol/B1: 2.16628
• Sterimol/B2: 3.00003
• Sterimol/B3: 5.05776
• Sterimol/B4: 9.05991
• Sterimol/L: 17.957

Surface and Volume Properties

• Accessible surface: 658.709
• Positive charged surface: 475.087
• Negative charged surface: 183.622
• Volume: 376.125
• Hydrophobic surface: 516.144
• Hydrophilic surface: 142.565

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1