PUBCHEM-ZINC03838412

MMsINC code: MMs03077562

• Type: Neutral
• Formula: C₂₀H₂₈N₆O₄
• SMILES: O=C(N1CCCC1C(=O)N)C1N(CCC1NC(=O)NCC=C)C(=O)c1n(ccc1)C
• InChI: InChI=1/C20H28N6O4/c1-3-9-22-20(30)23-13-8-12-26(18(28)15-7-4-10-24(15)2)16(13)19(29)25-11-5-6-14(25)17(21)27/h3-4,7,10,13-14,16H,1,5-6,8-9,11-12H2,2H3,(H2,21,27)(H2,22,23,30)/t13-,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=87.3651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.482 g/mol
• logS: -1.67332
• SlogP: -0.0711
• Reactive groups: 1

Topological Properties

• Globularity: 0.0934898
• Sterimol/B1: 2.4735
• Sterimol/B2: 4.96834
• Sterimol/B3: 5.63574
• Sterimol/B4: 7.07289
• Sterimol/L: 18.3988

Surface and Volume Properties

• Accessible surface: 695.042
• Positive charged surface: 483.92
• Negative charged surface: 211.122
• Volume: 393.875
• Hydrophobic surface: 443.49
• Hydrophilic surface: 251.552

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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