PUBCHEM-ZINC05759509

MMsINC code: MMs03373365

• Type: Neutral
• Formula: C₂₀H₃₁N₅O₄
• SMILES: O=C(NC(CC(C)C)C(=O)N)C(NC(=O)CNC(=O)C(N)C)Cc1ccccc1
• InChI: InChI=1/C20H31N5O4/c1-12(2)9-15(18(22)27)25-20(29)16(10-14-7-5-4-6-8-14)24-17(26)11-23-19(28)13(3)21/h4-8,12-13,15-16H,9-11,21H2,1-3H3,(H2,22,27)(H,23,28)(H,24,26)(H,25,29)/t13-,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=110.035 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.499 g/mol
• logS: -3.79417
• SlogP: -0.80653
• Reactive groups: 0

Topological Properties

• Globularity: 0.118209
• Sterimol/B1: 2.35413
• Sterimol/B2: 3.93554
• Sterimol/B3: 6.32489
• Sterimol/B4: 7.45444
• Sterimol/L: 18.3002

Surface and Volume Properties

• Accessible surface: 709.174
• Positive charged surface: 479.652
• Negative charged surface: 229.522
• Volume: 397.5
• Hydrophobic surface: 406.429
• Hydrophilic surface: 302.745

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 0