PUBCHEM-ZINC05784923

MMsINC code: MMs03385047

• Type: Neutral
• Formula: C₂₀H₃₂N₄O₃
• SMILES: O=C(NCc1ccccc1)C(NC(=O)C)CCCCN(CCC)C(=O)NC
• InChI: InChI=1/C20H32N4O3/c1-4-13-24(20(27)21-3)14-9-8-12-18(23-16(2)25)19(26)22-15-17-10-6-5-7-11-17/h5-7,10-11,18H,4,8-9,12-15H2,1-3H3,(H,21,27)(H,22,26)(H,23,25)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=35.3783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.501 g/mol
• logS: -2.75303
• SlogP: 2.2956
• Reactive groups: 0

Topological Properties

• Globularity: 0.0447755
• Sterimol/B1: 2.76357
• Sterimol/B2: 4.21643
• Sterimol/B3: 6.21664
• Sterimol/B4: 7.28683
• Sterimol/L: 18.9811

Surface and Volume Properties

• Accessible surface: 744.942
• Positive charged surface: 534.193
• Negative charged surface: 210.748
• Volume: 389.875
• Hydrophobic surface: 607.644
• Hydrophilic surface: 137.298

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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