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| SMILES: | O=C(Nc1cccc(C)c1C)C[NH+]1CC(CCC1)c1[nH]c2c(n1)cccc2 |
| InChI: | InChI=1/C22H26N4O/c1-15-7-5-11-18(16(15)2)23-21(27)14-26-12-6-8-17(13-26)22-24-19-9-3-4-10-20(19)25-22/h3-5,7,9-11,17H,6,8,12-14H2,1-2H3,(H,23,27)(H,24,25)/p+1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.7582 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.485 g/mol | logS: -4.60269 | SlogP: 2.58074 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0412327 | Sterimol/B1: 3.41675 | Sterimol/B2: 3.55422 | Sterimol/B3: 3.95152 | |||
| Sterimol/B4: 6.02231 | Sterimol/L: 21.4023 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.326 | Positive charged surface: 456.518 | Negative charged surface: 220.807 | Volume: 374.375 | |||
| Hydrophobic surface: 595.705 | Hydrophilic surface: 81.621 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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