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| SMILES: | O=C(NCC1[NH+](CCC1)CC)c1cc(nc2c1cccc2)-c1cccnc1 |
| InChI: | InChI=1/C22H24N4O/c1-2-26-12-6-8-17(26)15-24-22(27)19-13-21(16-7-5-11-23-14-16)25-20-10-4-3-9-18(19)20/h3-5,7,9-11,13-14,17H,2,6,8,12,15H2,1H3,(H,24,27)/p+1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.9553 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.469 g/mol | logS: -4.00968 | SlogP: 2.0938 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0636795 | Sterimol/B1: 2.55012 | Sterimol/B2: 5.60453 | Sterimol/B3: 6.38706 | |||
| Sterimol/B4: 6.75346 | Sterimol/L: 17.4696 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.759 | Positive charged surface: 457.446 | Negative charged surface: 192.952 | Volume: 370.125 | |||
| Hydrophobic surface: 548.729 | Hydrophilic surface: 111.03 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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