PUBCHEM-ZINC02047557

MMsINC code: MMs02865440

• Type: Neutral
• Formula: C₁₇H₂₆N₄O₃
• SMILES: O=C(NCC(=O)N)C(NC(=O)C(N)CC(C)C)Cc1ccccc1
• InChI: InChI=1/C17H26N4O3/c1-11(2)8-13(18)16(23)21-14(17(24)20-10-15(19)22)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H2,19,22)(H,20,24)(H,21,23)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=92.604 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.42 g/mol
• logS: -3.29439
• SlogP: -0.31123
• Reactive groups: 0

Topological Properties

• Globularity: 0.0737258
• Sterimol/B1: 2.30741
• Sterimol/B2: 2.52402
• Sterimol/B3: 4.47516
• Sterimol/B4: 9.96463
• Sterimol/L: 16.2931

Surface and Volume Properties

• Accessible surface: 606.018
• Positive charged surface: 418.448
• Negative charged surface: 187.571
• Volume: 333.5
• Hydrophobic surface: 356.854
• Hydrophilic surface: 249.164

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1