PUBCHEM-ZINC06580707

MMsINC code: MMs03807231

• Type: Neutral
• Formula: C₂₀H₃₂N₆O₄
• SMILES: OC(O)C(NC(=O)C1N(CCC1)C(=O)C(N)Cc1ccccc1)CCCN=C(N)N
• InChI: InChI=1/C20H32N6O4/c21-14(12-13-6-2-1-3-7-13)18(28)26-11-5-9-16(26)17(27)25-15(19(29)30)8-4-10-24-20(22)23/h1-3,6-7,14-16,19,29-30H,4-5,8-12,21H2,(H,25,27)(H4,22,23,24)/t14-,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=81.3096 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.514 g/mol
• logS: -2.10253
• SlogP: -1.60353
• Reactive groups: 0

Topological Properties

• Globularity: 0.0891029
• Sterimol/B1: 3.72519
• Sterimol/B2: 5.28096
• Sterimol/B3: 5.33186
• Sterimol/B4: 6.24873
• Sterimol/L: 19.5928

Surface and Volume Properties

• Accessible surface: 725.926
• Positive charged surface: 497.746
• Negative charged surface: 228.18
• Volume: 402
• Hydrophobic surface: 421.065
• Hydrophilic surface: 304.861

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: 1
• Oprea's lead like rule: 0