PUBCHEM-ZINC06692838

MMsINC code: MMs03840501

• Type: Neutral
• Formula: C₁₉H₂₃N₅O₄
• SMILES: OCC(NC(=O)c1[nH]cnc1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1/C19H23N5O4/c1-13(26)14-2-4-15(5-3-14)23-6-8-24(9-7-23)19(28)17(11-25)22-18(27)16-10-20-12-21-16/h2-5,10,12,17,25H,6-9,11H2,1H3,(H,20,21)(H,22,27)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=146.25 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.424 g/mol
• logS: -2.33505
• SlogP: 0.0518
• Reactive groups: 0

Topological Properties

• Globularity: 0.0681556
• Sterimol/B1: 2.41425
• Sterimol/B2: 3.58593
• Sterimol/B3: 4.27059
• Sterimol/B4: 7.13358
• Sterimol/L: 19.5153

Surface and Volume Properties

• Accessible surface: 653.187
• Positive charged surface: 457.402
• Negative charged surface: 195.784
• Volume: 356
• Hydrophobic surface: 443.304
• Hydrophilic surface: 209.883

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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