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| SMILES: | O=C1N(CCCOCC)C(c2c1cccc2)C(=O)NC1CCC(CC1)C |
| InChI: | InChI=1/C21H30N2O3/c1-3-26-14-6-13-23-19(17-7-4-5-8-18(17)21(23)25)20(24)22-16-11-9-15(2)10-12-16/h4-5,7-8,15-16,19H,3,6,9-14H2,1-2H3,(H,22,24)/t15-,16-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=69.4252 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.482 g/mol | logS: -4.37797 | SlogP: 3.4005 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0657809 | Sterimol/B1: 2.50576 | Sterimol/B2: 2.61248 | Sterimol/B3: 4.55886 | |||
| Sterimol/B4: 10.2127 | Sterimol/L: 18.66 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.315 | Positive charged surface: 487.382 | Negative charged surface: 187.933 | Volume: 368.875 | |||
| Hydrophobic surface: 564.152 | Hydrophilic surface: 111.163 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.