SIAL-ZINC04556650

MMsINC code: MMs03922730

• Type: Neutral
• Formula: C₁₈H₃₆N₄O₃
• SMILES: O=C(NC(CC(C)C)C(=O)N)C(NC(=O)C(N)CC(C)C)CC(C)C
• InChI: InChI=1/C18H36N4O3/c1-10(2)7-13(19)17(24)22-15(9-12(5)6)18(25)21-14(16(20)23)8-11(3)4/h10-15H,7-9,19H2,1-6H3,(H2,20,23)(H,21,25)(H,22,24)/t13-,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=90.4209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.511 g/mol
• logS: -4.58386
• SlogP: 0.9069
• Reactive groups: 0

Topological Properties

• Globularity: 0.141928
• Sterimol/B1: 2.75326
• Sterimol/B2: 4.69966
• Sterimol/B3: 6.17891
• Sterimol/B4: 6.35717
• Sterimol/L: 16.7315

Surface and Volume Properties

• Accessible surface: 677.467
• Positive charged surface: 481.593
• Negative charged surface: 195.874
• Volume: 375.25
• Hydrophobic surface: 363.79
• Hydrophilic surface: 313.677

Pharmacophoric Properties

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