IFLAB-ZINC04939588

MMsINC code: MMs02067160

• Type: Neutral
• Formula: C₁₉H₂₈N₄O₅
• SMILES: O1CCN(CC1)CCCNC(CC(=O)Nc1ccc(NC(=O)C)cc1)C(O)=O
• InChI: InChI=1/C19H28N4O5/c1-14(24)21-15-3-5-16(6-4-15)22-18(25)13-17(19(26)27)20-7-2-8-23-9-11-28-12-10-23/h3-6,17,20H,2,7-13H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=101.769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.456 g/mol
• logS: -1.83226
• SlogP: 0.7387
• Reactive groups: 0

Topological Properties

• Globularity: 0.0365572
• Sterimol/B1: 2.34647
• Sterimol/B2: 2.40862
• Sterimol/B3: 4.46377
• Sterimol/B4: 11.0577
• Sterimol/L: 19.3125

Surface and Volume Properties

• Accessible surface: 705.214
• Positive charged surface: 525.174
• Negative charged surface: 180.04
• Volume: 374.75
• Hydrophobic surface: 509.236
• Hydrophilic surface: 195.978

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0