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| SMILES: | O=C(Nc1ccc(cc1)CC)Cn1c2CCCCc2c2c1cccc2 |
| InChI: | InChI=1/C22H24N2O/c1-2-16-11-13-17(14-12-16)23-22(25)15-24-20-9-5-3-7-18(20)19-8-4-6-10-21(19)24/h3,5,7,9,11-14H,2,4,6,8,10,15H2,1H3,(H,23,25) |
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Potential Energy Epot(MMFF94)=74.0367 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.447 g/mol | logS: -5.64317 | SlogP: 4.98751 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115455 | Sterimol/B1: 2.20672 | Sterimol/B2: 4.63225 | Sterimol/B3: 5.964 | |||
| Sterimol/B4: 7.26848 | Sterimol/L: 15.9015 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.524 | Positive charged surface: 414.347 | Negative charged surface: 196.889 | Volume: 343.625 | |||
| Hydrophobic surface: 559.471 | Hydrophilic surface: 57.053 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.