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| SMILES: | O=C(NC1CCCc2c1cccc2)C1(NC(=O)Nc2ccccc2)CCCCC1 |
| InChI: | InChI=1/C24H29N3O2/c28-22(26-21-15-9-11-18-10-5-6-14-20(18)21)24(16-7-2-8-17-24)27-23(29)25-19-12-3-1-4-13-19/h1,3-6,10,12-14,21H,2,7-9,11,15-17H2,(H,26,28)(H2,25,27,29)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.5632 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.515 g/mol | logS: -5.74066 | SlogP: 4.80027 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104064 | Sterimol/B1: 2.51822 | Sterimol/B2: 3.22004 | Sterimol/B3: 4.30363 | |||
| Sterimol/B4: 10.3612 | Sterimol/L: 15.8197 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.14 | Positive charged surface: 436.828 | Negative charged surface: 222.312 | Volume: 391.25 | |||
| Hydrophobic surface: 606.878 | Hydrophilic surface: 52.262 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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.