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| SMILES: | O=C(N1CCc2c1cccc2)C(n1ccnc1)CC(=O)NCCCN(CC)c1ccccc1 |
| InChI: | InChI=1/C26H31N5O2/c1-2-29(22-10-4-3-5-11-22)16-8-14-28-25(32)19-24(30-18-15-27-20-30)26(33)31-17-13-21-9-6-7-12-23(21)31/h3-7,9-12,15,18,20,24H,2,8,13-14,16-17,19H2,1H3,(H,28,32)/t24-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.3895 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.567 g/mol | logS: -4.26264 | SlogP: 3.53187 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.065933 | Sterimol/B1: 2.47665 | Sterimol/B2: 4.55459 | Sterimol/B3: 5.70067 | |||
| Sterimol/B4: 8.10429 | Sterimol/L: 22.1245 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 780.648 | Positive charged surface: 539.746 | Negative charged surface: 240.902 | Volume: 449.875 | |||
| Hydrophobic surface: 666.29 | Hydrophilic surface: 114.358 | |||||
| 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.