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| SMILES: | [NH+]1(CCCC1CNc1nc(nc2c1cccc2)-c1cccnc1)CC |
| InChI: | InChI=1/C20H23N5/c1-2-25-12-6-8-16(25)14-22-20-17-9-3-4-10-18(17)23-19(24-20)15-7-5-11-21-13-15/h3-5,7,9-11,13,16H,2,6,8,12,14H2,1H3,(H,22,23,24)/p+1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.0569 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.447 g/mol | logS: -4.42275 | SlogP: 2.1709 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.218047 | Sterimol/B1: 2.52008 | Sterimol/B2: 4.95357 | Sterimol/B3: 6.25655 | |||
| Sterimol/B4: 7.10829 | Sterimol/L: 14.0421 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.88 | Positive charged surface: 401.959 | Negative charged surface: 158.614 | Volume: 343.5 | |||
| Hydrophobic surface: 486.678 | Hydrophilic surface: 81.202 | |||||
| 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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Ions/Tautomers related molecules
