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| SMILES: | O=C(NC1CCCCC1C)CCCc1c2c(n(c1)CC)cccc2 |
| InChI: | InChI=1/C21H30N2O/c1-3-23-15-17(18-11-5-7-13-20(18)23)10-8-14-21(24)22-19-12-6-4-9-16(19)2/h5,7,11,13,15-16,19H,3-4,6,8-10,12,14H2,1-2H3,(H,22,24)/t16-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=34.9271 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.484 g/mol | logS: -3.8602 | SlogP: 4.94517 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0425071 | Sterimol/B1: 2.37355 | Sterimol/B2: 3.01063 | Sterimol/B3: 4.16013 | |||
| Sterimol/B4: 7.81873 | Sterimol/L: 17.7836 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.849 | Positive charged surface: 453.887 | Negative charged surface: 176.237 | Volume: 355.375 | |||
| Hydrophobic surface: 556.12 | Hydrophilic surface: 77.729 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.