BACHEM-ZINC04899895

MMsINC code: MMs00485464

• Type: Neutral
• Formula: C₂₀H₃₀N₄O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C1NCCC1)Cc1ccccc1)CCCCN
• InChI: InChI=1/C20H30N4O4/c21-11-5-4-9-16(20(27)28)23-19(26)17(13-14-7-2-1-3-8-14)24-18(25)15-10-6-12-22-15/h1-3,7-8,15-17,22H,4-6,9-13,21H2,(H,23,26)(H,24,25)(H,27,28)/t15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=89.3688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.484 g/mol
• logS: -2.37688
• SlogP: 0.16427
• Reactive groups: 0

Topological Properties

• Globularity: 0.185042
• Sterimol/B1: 2.19531
• Sterimol/B2: 4.27388
• Sterimol/B3: 7.37663
• Sterimol/B4: 9.14157
• Sterimol/L: 17.0793

Surface and Volume Properties

• Accessible surface: 687.682
• Positive charged surface: 499.299
• Negative charged surface: 188.383
• Volume: 384.5
• Hydrophobic surface: 475.93
• Hydrophilic surface: 211.752

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1