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| SMILES: | O=C1N(C(C)c2ccccc2)C(CC1)(C(=O)NC1CCCC(C)C1C)C |
| InChI: | InChI=1/C22H32N2O2/c1-15-9-8-12-19(16(15)2)23-21(26)22(4)14-13-20(25)24(22)17(3)18-10-6-5-7-11-18/h5-7,10-11,15-17,19H,8-9,12-14H2,1-4H3,(H,23,26)/t15-,16-,17+,19+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=94.9207 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.51 g/mol | logS: -4.67267 | SlogP: 4.1651 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153582 | Sterimol/B1: 2.2755 | Sterimol/B2: 4.02802 | Sterimol/B3: 4.46453 | |||
| Sterimol/B4: 8.09187 | Sterimol/L: 15.6304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.558 | Positive charged surface: 389.628 | Negative charged surface: 205.93 | Volume: 372.125 | |||
| Hydrophobic surface: 494.948 | Hydrophilic surface: 100.61 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.