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| SMILES: | O=C(NCC1CC2C([NH+](C1)C)Cc1c3c2cccc3[nH]c1)c1cccnc1 |
| InChI: | InChI=1/C22H24N4O/c1-26-13-14(10-25-22(27)15-4-3-7-23-11-15)8-18-17-5-2-6-19-21(17)16(12-24-19)9-20(18)26/h2-7,11-12,14,18,20,24H,8-10,13H2,1H3,(H,25,27)/p+1/t14-,18+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=74.0512 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.469 g/mol | logS: -2.75101 | SlogP: 1.53577 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.043541 | Sterimol/B1: 2.14873 | Sterimol/B2: 3.16285 | Sterimol/B3: 4.08505 | |||
| Sterimol/B4: 8.12937 | Sterimol/L: 18.6382 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.418 | Positive charged surface: 447.918 | Negative charged surface: 167.447 | Volume: 362.75 | |||
| Hydrophobic surface: 482.479 | Hydrophilic surface: 136.939 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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