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| SMILES: | O=C(Nc1ccc(cc1)C)c1cc(NC(=O)Cc2ccccc2)ccc1N1CCCCC1 |
| InChI: | InChI=1/C27H29N3O2/c1-20-10-12-22(13-11-20)29-27(32)24-19-23(14-15-25(24)30-16-6-3-7-17-30)28-26(31)18-21-8-4-2-5-9-21/h2,4-5,8-15,19H,3,6-7,16-18H2,1H3,(H,28,31)(H,29,32) |
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Potential Energy Epot(MMFF94)=173.288 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.548 g/mol | logS: -6.54181 | SlogP: 5.41879 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0564322 | Sterimol/B1: 2.56216 | Sterimol/B2: 3.69318 | Sterimol/B3: 4.25959 | |||
| Sterimol/B4: 10.6507 | Sterimol/L: 20.7866 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.802 | Positive charged surface: 501.717 | Negative charged surface: 250.085 | Volume: 432.75 | |||
| Hydrophobic surface: 684.012 | Hydrophilic surface: 67.79 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.