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| SMILES: | O=C1N(N=Cn2c1ccc2)C(C(=O)NCCCN(CC)c1cc(ccc1)C)C |
| InChI: | InChI=1/C21H27N5O2/c1-4-24(18-9-5-8-16(2)14-18)13-7-11-22-20(27)17(3)26-21(28)19-10-6-12-25(19)15-23-26/h5-6,8-10,12,14-15,17H,4,7,11,13H2,1-3H3,(H,22,27)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.8173 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.48 g/mol | logS: -3.77872 | SlogP: 2.46502 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0453321 | Sterimol/B1: 2.37974 | Sterimol/B2: 2.46455 | Sterimol/B3: 5.35801 | |||
| Sterimol/B4: 7.95004 | Sterimol/L: 21.2194 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.436 | Positive charged surface: 454.579 | Negative charged surface: 255.857 | Volume: 383.375 | |||
| Hydrophobic surface: 522.963 | Hydrophilic surface: 187.473 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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: no related molecules available.