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| SMILES: | OC1CCC2C(CC3[NH+](C2)Cc2c([nH]c4c2cccc4)C3)C1C(=O)NN |
| InChI: | InChI=1/C20H26N4O2/c21-23-20(26)19-14-7-12-8-17-15(13-3-1-2-4-16(13)22-17)10-24(12)9-11(14)5-6-18(19)25/h1-4,11-12,14,18-19,22,25H,5-10,21H2,(H,23,26)/p+1/t11-,12-,14+,18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.5133 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.462 g/mol | logS: -2.72671 | SlogP: 0.14077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.142965 | Sterimol/B1: 2.47913 | Sterimol/B2: 4.06243 | Sterimol/B3: 5.79273 | |||
| Sterimol/B4: 6.03419 | Sterimol/L: 17.1146 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.305 | Positive charged surface: 431.279 | Negative charged surface: 146.843 | Volume: 346.5 | |||
| Hydrophobic surface: 410.593 | Hydrophilic surface: 172.712 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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