PUBCHEM-ZINC06763139

MMsINC code: MMs03856572

• Type: Neutral
• Formula: C₁₈H₂₈N₆O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)C)CCCN=C(N)N
• InChI: InChI=1/C18H28N6O4/c1-11(23-16(26)13(19)10-12-6-3-2-4-7-12)15(25)24-14(17(27)28)8-5-9-22-18(20)21/h2-4,6-7,11,13-14H,5,8-10,19H2,1H3,(H,23,26)(H,24,25)(H,27,28)(H4,20,21,22)/t11-,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=57.7176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.46 g/mol
• logS: -2.50354
• SlogP: -1.31593
• Reactive groups: 0

Topological Properties

• Globularity: 0.0512369
• Sterimol/B1: 2.06303
• Sterimol/B2: 5.80706
• Sterimol/B3: 6.14776
• Sterimol/B4: 6.31247
• Sterimol/L: 19.761

Surface and Volume Properties

• Accessible surface: 716.7
• Positive charged surface: 482.556
• Negative charged surface: 234.144
• Volume: 374
• Hydrophobic surface: 360.434
• Hydrophilic surface: 356.266

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 0