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| SMILES: | O(C)c1ccc(Nc2nc(NC3CCC([NH+](C)C)CC3)c3c(n2)cccc3)cc1C[NH+]( CC)CC |
| InChI: | InChI=1/C28H40N6O/c1-6-34(7-2)19-20-18-22(14-17-26(20)35-5)30-28-31-25-11-9-8-10-24(25)27(32-28)29-21-12-15-23(16-13-21)33(3)4/h8-11,14,17-18,21,23H,6-7,12-13,15-16,19H2,1-5H3,(H2,29,30,31,32)/p+2/t21-,23+ |
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Potential Energy Epot(MMFF94)=59.1752 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.685 g/mol | logS: -5.84548 | SlogP: 2.9407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0410342 | Sterimol/B1: 2.47356 | Sterimol/B2: 3.68542 | Sterimol/B3: 6.71202 | |||
| Sterimol/B4: 9.66275 | Sterimol/L: 21.8578 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 841.456 | Positive charged surface: 659.257 | Negative charged surface: 177.376 | Volume: 511.375 | |||
| Hydrophobic surface: 686.16 | Hydrophilic surface: 155.296 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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