PUBCHEM-ZINC06452791

MMsINC code: MMs03741455

• Type: Neutral
• Formula: C₁₅H₂₂N₄O₅
• SMILES: O=C1NC(=O)NC=C1C(=O)NC(C(=O)NCC1CCCCC1)CO
• InChI: InChI=1/C15H22N4O5/c20-8-11(14(23)16-6-9-4-2-1-3-5-9)18-12(21)10-7-17-15(24)19-13(10)22/h7,9,11,20H,1-6,8H2,(H,16,23)(H,18,21)(H2,17,19,22,24)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=12.181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.364 g/mol
• logS: -2.73961
• SlogP: -1.1167
• Reactive groups: 0

Topological Properties

• Globularity: 0.0408587
• Sterimol/B1: 2.45311
• Sterimol/B2: 3.41479
• Sterimol/B3: 4.48123
• Sterimol/B4: 4.65545
• Sterimol/L: 19.0435

Surface and Volume Properties

• Accessible surface: 582.567
• Positive charged surface: 407.996
• Negative charged surface: 174.571
• Volume: 304.875
• Hydrophobic surface: 322.111
• Hydrophilic surface: 260.456

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 1