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| SMILES: | O=C(N\C(=C/c1ccccc1)\C(=O)NCCCn1ccnc1)c1ccc(cc1)C |
| InChI: | InChI=1/C23H24N4O2/c1-18-8-10-20(11-9-18)22(28)26-21(16-19-6-3-2-4-7-19)23(29)25-12-5-14-27-15-13-24-17-27/h2-4,6-11,13,15-17H,5,12,14H2,1H3,(H,25,29)(H,26,28)/b21-16+ |
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Potential Energy Epot(MMFF94)=100.459 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.471 g/mol | logS: -5.01111 | SlogP: 3.43532 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0530262 | Sterimol/B1: 3.37305 | Sterimol/B2: 4.07135 | Sterimol/B3: 4.54533 | |||
| Sterimol/B4: 8.2245 | Sterimol/L: 19.377 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.058 | Positive charged surface: 456.197 | Negative charged surface: 246.861 | Volume: 388.375 | |||
| Hydrophobic surface: 610.313 | Hydrophilic surface: 92.745 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.