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| SMILES: | O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NCC1[NH+](CCC1)CC |
| InChI: | InChI=1/C21H27N5O2/c1-2-24-12-4-7-16(24)15-23-19(27)10-6-14-26-20-17(8-3-11-22-20)25-13-5-9-18(25)21(26)28/h3,5,8-9,11,13,16H,2,4,6-7,10,12,14-15H2,1H3,(H,23,27)/p+1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.3076 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.488 g/mol | logS: -1.97986 | SlogP: 0.7961 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0472377 | Sterimol/B1: 2.44267 | Sterimol/B2: 4.43128 | Sterimol/B3: 4.79546 | |||
| Sterimol/B4: 6.48739 | Sterimol/L: 19.4684 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.773 | Positive charged surface: 484.948 | Negative charged surface: 197.825 | Volume: 383.375 | |||
| Hydrophobic surface: 527.51 | Hydrophilic surface: 155.263 | |||||
| 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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