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| SMILES: | O=C(N(Cc1c[nH]nc1-c1ccccc1)CC1[NH+](CCC1)CC)C1CC1 |
| InChI: | InChI=1/C21H28N4O/c1-2-24-12-6-9-19(24)15-25(21(26)17-10-11-17)14-18-13-22-23-20(18)16-7-4-3-5-8-16/h3-5,7-8,13,17,19H,2,6,9-12,14-15H2,1H3,(H,22,23)/p+1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.6204 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.49 g/mol | logS: -3.31819 | SlogP: 2.1489 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.285 | Sterimol/B1: 2.19308 | Sterimol/B2: 2.54384 | Sterimol/B3: 6.3203 | |||
| Sterimol/B4: 9.52954 | Sterimol/L: 13.3723 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.381 | Positive charged surface: 410.336 | Negative charged surface: 183.045 | Volume: 372.125 | |||
| Hydrophobic surface: 428.066 | Hydrophilic surface: 165.315 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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