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| SMILES: | O=C(NCC1CCC([NH3+])CC1)C1N(CCC1)C(=O)C(NC)Cc1ccccc1 |
| InChI: | InChI=1/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/p+1/t17-,18-,19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.0383 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.548 g/mol | logS: -2.6776 | SlogP: 0.72497 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127496 | Sterimol/B1: 2.40707 | Sterimol/B2: 5.78575 | Sterimol/B3: 7.04034 | |||
| Sterimol/B4: 7.65372 | Sterimol/L: 14.6484 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.945 | Positive charged surface: 532.182 | Negative charged surface: 149.762 | Volume: 405.875 | |||
| Hydrophobic surface: 553.1 | Hydrophilic surface: 128.845 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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