CHEMBLOCK-ZINC04625513

MMsINC code: MMs00565334

• Type: Neutral
• Formula: C₂₄H₂₇N₃O₃
• SMILES: O=C1C(C(=O)c2ccccc2)C(N(CCN2CCNCC2)C1=O)c1ccc(cc1)C
• InChI: InChI=1/C24H27N3O3/c1-17-7-9-18(10-8-17)21-20(22(28)19-5-3-2-4-6-19)23(29)24(30)27(21)16-15-26-13-11-25-12-14-26/h2-10,20-21,25H,11-16H2,1H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=106.805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.498 g/mol
• logS: -4.04853
• SlogP: 1.94722
• Reactive groups: 0

Topological Properties

• Globularity: 0.10845
• Sterimol/B1: 1.969
• Sterimol/B2: 3.41998
• Sterimol/B3: 5.13835
• Sterimol/B4: 10.8606
• Sterimol/L: 18.342

Surface and Volume Properties

• Accessible surface: 695.075
• Positive charged surface: 448.135
• Negative charged surface: 246.94
• Volume: 400.875
• Hydrophobic surface: 568.543
• Hydrophilic surface: 126.532

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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