CHEMDIV-ZINC01458585

MMsINC code: MMs00866181

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₃
• SMILES: O=C1C(C(=O)c2ccc(cc2)C)C(N(CCCN(C)C)C1=O)c1ccccc1
• InChI: InChI=1/C23H26N2O3/c1-16-10-12-18(13-11-16)21(26)19-20(17-8-5-4-6-9-17)25(23(28)22(19)27)15-7-14-24(2)3/h4-6,8-13,19-20H,7,14-15H2,1-3H3/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=78.5596 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.472 g/mol
• logS: -4.33452
• SlogP: 2.99372
• Reactive groups: 0

Topological Properties

• Globularity: 0.0867446
• Sterimol/B1: 3.60157
• Sterimol/B2: 3.88853
• Sterimol/B3: 5.10386
• Sterimol/B4: 8.76456
• Sterimol/L: 18.3743

Surface and Volume Properties

• Accessible surface: 682.162
• Positive charged surface: 435.593
• Negative charged surface: 246.57
• Volume: 381.75
• Hydrophobic surface: 583.138
• Hydrophilic surface: 99.024

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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