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| SMILES: | O1CCCC1CN1Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)c2ccccc2C)cc1 |
| InChI: | InChI=1/C23H26N4O2/c1-16-5-2-3-7-19(16)23(28)24-17-8-9-21-20(13-17)25-22-15-26(10-11-27(21)22)14-18-6-4-12-29-18/h2-3,5,7-9,13,18H,4,6,10-12,14-15H2,1H3,(H,24,28)/p+1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=149.721 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.495 g/mol | logS: -4.66524 | SlogP: 3.54352 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0148568 | Sterimol/B1: 2.40184 | Sterimol/B2: 2.81064 | Sterimol/B3: 3.43469 | |||
| Sterimol/B4: 8.00944 | Sterimol/L: 20.9539 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.454 | Positive charged surface: 510.413 | Negative charged surface: 175.041 | Volume: 386.875 | |||
| Hydrophobic surface: 596.552 | Hydrophilic surface: 88.902 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| 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.