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| SMILES: | O=C(NC1CCCC(C)C1C)CCCc1c2c(n(c1)C)cccc2 |
| InChI: | InChI=1/C21H30N2O/c1-15-8-6-11-19(16(15)2)22-21(24)13-7-9-17-14-23(3)20-12-5-4-10-18(17)20/h4-5,10,12,14-16,19H,6-9,11,13H2,1-3H3,(H,22,24)/t15-,16+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=43.1992 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.484 g/mol | logS: -4.04821 | SlogP: 4.80107 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0443976 | Sterimol/B1: 3.75851 | Sterimol/B2: 3.7649 | Sterimol/B3: 3.86892 | |||
| Sterimol/B4: 5.99634 | Sterimol/L: 18.5658 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.867 | Positive charged surface: 462.405 | Negative charged surface: 172.735 | Volume: 356.125 | |||
| Hydrophobic surface: 553.883 | Hydrophilic surface: 85.984 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.