ANALYTICONDISCOVERY-ZINC05433819

MMsINC code: MMs00037663

• Type: Neutral
• Formula: C₁₉H₂₅N₅O₄
• SMILES: O=C1NCCCC1NC(=O)C1NCCN(C1)C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1/C19H25N5O4/c1-12(25)13-4-6-14(7-5-13)22-19(28)24-10-9-20-16(11-24)18(27)23-15-3-2-8-21-17(15)26/h4-7,15-16,20H,2-3,8-11H2,1H3,(H,21,26)(H,22,28)(H,23,27)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=107.97 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.44 g/mol
• logS: -2.44777
• SlogP: 0.0897
• Reactive groups: 0

Topological Properties

• Globularity: 0.0246144
• Sterimol/B1: 1.969
• Sterimol/B2: 2.80613
• Sterimol/B3: 3.60958
• Sterimol/B4: 9.40784
• Sterimol/L: 20.0182

Surface and Volume Properties

• Accessible surface: 660.676
• Positive charged surface: 467.623
• Negative charged surface: 193.053
• Volume: 357.625
• Hydrophobic surface: 467.995
• Hydrophilic surface: 192.681

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1