PUBCHEM-ZINC05962760

MMsINC code: MMs03463026

• Type: Neutral
• Formula: C₁₉H₂₉N₅O₄
• SMILES: O=C(NCC(=O)N)C(NC(=O)C(NC(=O)CN)CC(C)C)Cc1ccccc1
• InChI: InChI=1/C19H29N5O4/c1-12(2)8-14(23-17(26)10-20)19(28)24-15(18(27)22-11-16(21)25)9-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,20H2,1-2H3,(H2,21,25)(H,22,27)(H,23,26)(H,24,28)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=120.506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.472 g/mol
• logS: -3.46696
• SlogP: -1.19503
• Reactive groups: 0

Topological Properties

• Globularity: 0.0603641
• Sterimol/B1: 2.08441
• Sterimol/B2: 2.74734
• Sterimol/B3: 4.1517
• Sterimol/B4: 10.7199
• Sterimol/L: 18.4911

Surface and Volume Properties

• Accessible surface: 673.141
• Positive charged surface: 470.928
• Negative charged surface: 202.213
• Volume: 376.875
• Hydrophobic surface: 380.486
• Hydrophilic surface: 292.655

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