PUBCHEM-ZINC05759508

MMsINC code: MMs03373363

• Type: Neutral
• Formula: C₁₉H₃₀N₆O₃
• SMILES: O=C(NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)N)c1ccccc1
• InChI: InChI=1/C19H30N6O3/c1-12(2)11-15(16(20)26)25-18(28)14(9-6-10-23-19(21)22)24-17(27)13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H2,20,26)(H,24,27)(H,25,28)(H4,21,22,23)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=66.097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.488 g/mol
• logS: -4.26564
• SlogP: -0.1452
• Reactive groups: 0

Topological Properties

• Globularity: 0.139474
• Sterimol/B1: 2.47258
• Sterimol/B2: 4.70038
• Sterimol/B3: 7.2801
• Sterimol/B4: 8.0921
• Sterimol/L: 16.8091

Surface and Volume Properties

• Accessible surface: 706.698
• Positive charged surface: 484.885
• Negative charged surface: 221.813
• Volume: 383.5
• Hydrophobic surface: 389.6
• Hydrophilic surface: 317.098

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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