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| SMILES: | O1CCCC1CNC(=O)C1CCC[NH+](C1)Cc1cnn(c1-n1cccc1)-c1ccccc1 |
| InChI: | InChI=1/C25H31N5O2/c31-24(26-17-23-11-7-15-32-23)20-8-6-12-28(18-20)19-21-16-27-30(22-9-2-1-3-10-22)25(21)29-13-4-5-14-29/h1-5,9-10,13-14,16,20,23H,6-8,11-12,15,17-19H2,(H,26,31)/p+1/t20-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=63.5702 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.564 g/mol | logS: -3.03465 | SlogP: 2.0195 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0847407 | Sterimol/B1: 2.14833 | Sterimol/B2: 4.06793 | Sterimol/B3: 6.13337 | |||
| Sterimol/B4: 7.09552 | Sterimol/L: 20.423 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.774 | Positive charged surface: 526.595 | Negative charged surface: 226.179 | Volume: 441.875 | |||
| Hydrophobic surface: 652.882 | Hydrophilic surface: 99.892 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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