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| SMILES: | O=C(C(=O)NCc1cc2c3CCCCc3[nH]c2cc1)c1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C23H21N3O2/c27-22(18-13-24-19-7-3-1-6-16(18)19)23(28)25-12-14-9-10-21-17(11-14)15-5-2-4-8-20(15)26-21/h1,3,6-7,9-11,13,24,26H,2,4-5,8,12H2,(H,25,28) |
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Potential Energy Epot(MMFF94)=75.1889 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.44 g/mol | logS: -5.29887 | SlogP: 4.29344 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0553586 | Sterimol/B1: 2.29618 | Sterimol/B2: 2.44031 | Sterimol/B3: 5.28432 | |||
| Sterimol/B4: 6.83616 | Sterimol/L: 20.097 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.653 | Positive charged surface: 413.666 | Negative charged surface: 231.941 | Volume: 360.125 | |||
| Hydrophobic surface: 501.93 | Hydrophilic surface: 154.723 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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.