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| SMILES: | O1CCCOc2c1cc(cc2)C1[NH+](CCC1)Cc1nc(nc(n1)N)Nc1ccccc1 |
| InChI: | InChI=1/C23H26N6O2/c24-22-26-21(27-23(28-22)25-17-6-2-1-3-7-17)15-29-11-4-8-18(29)16-9-10-19-20(14-16)31-13-5-12-30-19/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2,(H3,24,25,26,27,28)/p+1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=23.0454 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.509 g/mol | logS: -5.44541 | SlogP: 2.6406 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0956987 | Sterimol/B1: 4.08394 | Sterimol/B2: 4.43699 | Sterimol/B3: 4.95992 | |||
| Sterimol/B4: 8.14981 | Sterimol/L: 19.6502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.322 | Positive charged surface: 524.69 | Negative charged surface: 201.631 | Volume: 408.875 | |||
| Hydrophobic surface: 562.468 | Hydrophilic surface: 163.854 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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