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| SMILES: | O=C1N(c2c(-n3c1ccc3)cccc2)C(CC)C(=O)NCC1[NH+](CCC1)CC |
| InChI: | InChI=1/C22H28N4O2/c1-3-17(21(27)23-15-16-9-7-13-24(16)4-2)26-19-11-6-5-10-18(19)25-14-8-12-20(25)22(26)28/h5-6,8,10-12,14,16-17H,3-4,7,9,13,15H2,1-2H3,(H,23,27)/p+1/t16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=50.6836 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.5 g/mol | logS: -3.37203 | SlogP: 1.3995 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173526 | Sterimol/B1: 2.52021 | Sterimol/B2: 2.87673 | Sterimol/B3: 7.10957 | |||
| Sterimol/B4: 7.15157 | Sterimol/L: 15.1989 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.357 | Positive charged surface: 416.175 | Negative charged surface: 219.182 | Volume: 384.875 | |||
| Hydrophobic surface: 530.424 | Hydrophilic surface: 104.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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