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| SMILES: | O1CCCC1CNC(=O)c1cc(NC(=O)c2cc(OC)ccc2)ccc1N1CCN(CC1)c1ccccc1 OC |
| InChI: | InChI=1/C31H36N4O5/c1-38-24-8-5-7-22(19-24)30(36)33-23-12-13-27(26(20-23)31(37)32-21-25-9-6-18-40-25)34-14-16-35(17-15-34)28-10-3-4-11-29(28)39-2/h3-5,7-8,10-13,19-20,25H,6,9,14-18,21H2,1-2H3,(H,32,37)(H,33,36)/t25-/m1/s1 |
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Potential Energy Epot(MMFF94)=285.189 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 544.652 g/mol | logS: -6.09478 | SlogP: 4.1915 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0291147 | Sterimol/B1: 2.54495 | Sterimol/B2: 4.06809 | Sterimol/B3: 4.72038 | |||
| Sterimol/B4: 10.8308 | Sterimol/L: 23.7273 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 915.157 | Positive charged surface: 682.941 | Negative charged surface: 232.216 | Volume: 524.875 | |||
| Hydrophobic surface: 811.231 | Hydrophilic surface: 103.926 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: no related molecules available.