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| SMILES: | O(C)c1ccc(cc1)CNC(=O)C1N(CCC1)C(=O)NCc1ccccc1 |
| InChI: | InChI=1/C21H25N3O3/c1-27-18-11-9-17(10-12-18)14-22-20(25)19-8-5-13-24(19)21(26)23-15-16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,22,25)(H,23,26)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.9715 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.449 g/mol | logS: -3.80947 | SlogP: 3.2184 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0374284 | Sterimol/B1: 3.35327 | Sterimol/B2: 3.97822 | Sterimol/B3: 4.16411 | |||
| Sterimol/B4: 6.07509 | Sterimol/L: 22.3645 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.312 | Positive charged surface: 474.887 | Negative charged surface: 223.425 | Volume: 366.5 | |||
| Hydrophobic surface: 611.874 | Hydrophilic surface: 86.438 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.