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| SMILES: | O1CC(N(C(=O)C2CC2)C12CC(CCC2)C)C(=O)NC(C)c1ccccc1 |
| InChI: | InChI=1/C22H30N2O3/c1-15-7-6-12-22(13-15)24(21(26)18-10-11-18)19(14-27-22)20(25)23-16(2)17-8-4-3-5-9-17/h3-5,8-9,15-16,18-19H,6-7,10-14H2,1-2H3,(H,23,25)/t15-,16-,19-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.9277 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.493 g/mol | logS: -4.56746 | SlogP: 3.5031 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0940066 | Sterimol/B1: 2.49131 | Sterimol/B2: 3.34129 | Sterimol/B3: 5.93963 | |||
| Sterimol/B4: 7.06197 | Sterimol/L: 17.3215 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.769 | Positive charged surface: 424.469 | Negative charged surface: 206.3 | Volume: 377 | |||
| Hydrophobic surface: 524.081 | Hydrophilic surface: 106.688 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.