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| SMILES: | n1c2ncnc(NC(CCCN(CC)CC)C)c2ncc1-c1ccccc1C |
| InChI: | InChI=1/C22H30N6/c1-5-28(6-2)13-9-11-17(4)26-21-20-22(25-15-24-21)27-19(14-23-20)18-12-8-7-10-16(18)3/h7-8,10,12,14-15,17H,5-6,9,11,13H2,1-4H3,(H,24,25,26,27)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=101.113 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.524 g/mol | logS: -5.08388 | SlogP: 4.31762 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0458354 | Sterimol/B1: 3.98988 | Sterimol/B2: 4.02149 | Sterimol/B3: 4.94136 | |||
| Sterimol/B4: 6.8713 | Sterimol/L: 19.6781 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.203 | Positive charged surface: 519.015 | Negative charged surface: 192.058 | Volume: 397 | |||
| Hydrophobic surface: 553.846 | Hydrophilic surface: 160.357 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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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