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| SMILES: | O=C1N(CCC1)CC(C(OC(=O)c1ccccc1)C(=O)NC1CCCCC1)(C)C |
| InChI: | InChI=1/C23H32N2O4/c1-23(2,16-25-15-9-14-19(25)26)20(21(27)24-18-12-7-4-8-13-18)29-22(28)17-10-5-3-6-11-17/h3,5-6,10-11,18,20H,4,7-9,12-16H2,1-2H3,(H,24,27)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.4495 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.519 g/mol | logS: -4.31474 | SlogP: 3.3095 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.150681 | Sterimol/B1: 3.23254 | Sterimol/B2: 5.57593 | Sterimol/B3: 5.69833 | |||
| Sterimol/B4: 7.11747 | Sterimol/L: 17.1301 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.593 | Positive charged surface: 434.438 | Negative charged surface: 220.155 | Volume: 398.5 | |||
| Hydrophobic surface: 556.61 | Hydrophilic surface: 97.983 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.