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| SMILES: | O=C(NCCC[NH+]1CCCCC1CC)c1cc(nc2c1cccc2)-c1ccncc1 |
| InChI: | InChI=1/C25H30N4O/c1-2-20-8-5-6-16-29(20)17-7-13-27-25(30)22-18-24(19-11-14-26-15-12-19)28-23-10-4-3-9-21(22)23/h3-4,9-12,14-15,18,20H,2,5-8,13,16-17H2,1H3,(H,27,30)/p+1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.7178 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.55 g/mol | logS: -4.61499 | SlogP: 3.2641 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0366708 | Sterimol/B1: 2.14081 | Sterimol/B2: 5.20146 | Sterimol/B3: 5.30968 | |||
| Sterimol/B4: 8.25985 | Sterimol/L: 18.9199 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.288 | Positive charged surface: 529.473 | Negative charged surface: 193.185 | Volume: 421.375 | |||
| Hydrophobic surface: 625.627 | Hydrophilic surface: 106.661 | |||||
| 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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