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| SMILES: | O1CCCC1CNC(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1 |
| InChI: | InChI=1/C23H26N2O2/c1-16-17(2)25(15-18-7-4-3-5-8-18)22-11-10-19(13-21(16)22)23(26)24-14-20-9-6-12-27-20/h3-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-2H3,(H,24,26)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.2441 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.473 g/mol | logS: -4.6517 | SlogP: 4.48164 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0417402 | Sterimol/B1: 2.29458 | Sterimol/B2: 2.62962 | Sterimol/B3: 4.7017 | |||
| Sterimol/B4: 9.67429 | Sterimol/L: 18.1544 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.42 | Positive charged surface: 429.48 | Negative charged surface: 225.135 | Volume: 373.875 | |||
| Hydrophobic surface: 592.629 | Hydrophilic surface: 67.791 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.