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| SMILES: | O=C1c2c(ccc(NC(=O)CCC3NCCCC3)c2)C(=O)c2c1ccc(NC(=O)CCN1CCCCC 1)c2 |
| InChI: | InChI=1/C30H36N4O4/c35-27(12-9-20-6-2-3-14-31-20)32-21-7-10-23-25(18-21)29(37)24-11-8-22(19-26(24)30(23)38)33-28(36)13-17-34-15-4-1-5-16-34/h7-8,10-11,18-20,31H,1-6,9,12-17H2,(H,32,35)(H,33,36)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=106.229 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 516.642 g/mol | logS: -5.42792 | SlogP: 4.1373 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0126539 | Sterimol/B1: 2.96791 | Sterimol/B2: 3.26162 | Sterimol/B3: 3.85962 | |||
| Sterimol/B4: 5.84785 | Sterimol/L: 29.6651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 876.366 | Positive charged surface: 636.067 | Negative charged surface: 240.299 | Volume: 502.375 | |||
| Hydrophobic surface: 697.976 | Hydrophilic surface: 178.39 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
