PUBCHEM-ZINC04587831

MMsINC code: MMs03138046

• Type: Neutral
• Formula: C₂₃H₃₃N₃O₃
• SMILES: O=C(N(CC(=O)NCC(=O)Nc1cc(ccc1)C)C1CCCCC1)C1CCCC1
• InChI: InChI=1/C23H33N3O3/c1-17-8-7-11-19(14-17)25-21(27)15-24-22(28)16-26(20-12-3-2-4-13-20)23(29)18-9-5-6-10-18/h7-8,11,14,18,20H,2-6,9-10,12-13,15-16H2,1H3,(H,24,28)(H,25,27)

Potential Energy
Epot(MMFF94)=96.8498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.535 g/mol
• logS: -5.11048
• SlogP: 3.40122
• Reactive groups: 0

Topological Properties

• Globularity: 0.0466857
• Sterimol/B1: 3.50169
• Sterimol/B2: 4.10325
• Sterimol/B3: 4.20005
• Sterimol/B4: 7.57912
• Sterimol/L: 20.6948

Surface and Volume Properties

• Accessible surface: 718.469
• Positive charged surface: 511.288
• Negative charged surface: 207.181
• Volume: 405.625
• Hydrophobic surface: 612.21
• Hydrophilic surface: 106.259

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1