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| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C([NH3+])CCCNC(=[NH2+])N)CCCNC (=[NH2+])N |
| InChI: | InChI=1/C22H33N9O2/c23-17(7-3-11-28-21(24)25)19(32)31-18(8-4-12-29-22(26)27)20(33)30-16-10-9-14-5-1-2-6-15(14)13-16/h1-2,5-6,9-10,13,17-18H,3-4,7-8,11-12,23H2,(H,30,33)(H,31,32)(H4,24,25,28)(H4,26,27,29)/p+3/t17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=-59.7164 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.591 g/mol | logS: -4.70377 | SlogP: -4.2392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0496658 | Sterimol/B1: 2.30229 | Sterimol/B2: 3.42509 | Sterimol/B3: 3.62852 | |||
| Sterimol/B4: 15.5493 | Sterimol/L: 20.8769 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 854.94 | Positive charged surface: 640.622 | Negative charged surface: 204.868 | Volume: 457.75 | |||
| Hydrophobic surface: 438.26 | Hydrophilic surface: 416.68 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 7 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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