BACHEM-ZINC04899695

MMsINC code: MMs00485211

• Type: Neutral
• Formula: C₁₉H₃₆N₄O₄
• SMILES: O=C(NC(CCCCN)C=O)C(NC(=O)C(NC(=O)C)CC(C)C)C(C)C
• InChI: InChI=1/C19H36N4O4/c1-12(2)10-16(21-14(5)25)18(26)23-17(13(3)4)19(27)22-15(11-24)8-6-7-9-20/h11-13,15-17H,6-10,20H2,1-5H3,(H,21,25)(H,22,27)(H,23,26)/t15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=87.5445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.521 g/mol
• logS: -2.735
• SlogP: 0.4907
• Reactive groups: 1

Topological Properties

• Globularity: 0.171502
• Sterimol/B1: 2.55743
• Sterimol/B2: 2.88442
• Sterimol/B3: 7.19835
• Sterimol/B4: 9.45947
• Sterimol/L: 16.4548

Surface and Volume Properties

• Accessible surface: 719.072
• Positive charged surface: 531.678
• Negative charged surface: 187.394
• Volume: 394.375
• Hydrophobic surface: 457.24
• Hydrophilic surface: 261.832

Pharmacophoric Properties

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