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| SMILES: | o1cccc1Cn1c2ncnc(NCCCN(CC)CC)c2c(C)c1C |
| InChI: | InChI=1/C20H29N5O/c1-5-24(6-2)11-8-10-21-19-18-15(3)16(4)25(20(18)23-14-22-19)13-17-9-7-12-26-17/h7,9,12,14H,5-6,8,10-11,13H2,1-4H3,(H,21,22,23) |
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Potential Energy Epot(MMFF94)=49.2367 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.486 g/mol | logS: -4.56384 | SlogP: 4.09964 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.056952 | Sterimol/B1: 3.15258 | Sterimol/B2: 3.9541 | Sterimol/B3: 4.33929 | |||
| Sterimol/B4: 6.77048 | Sterimol/L: 18.4195 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.184 | Positive charged surface: 482.487 | Negative charged surface: 184.622 | Volume: 372.25 | |||
| Hydrophobic surface: 550.695 | Hydrophilic surface: 122.489 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
