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| SMILES: | [nH]1c2c(c3nnc(nc13)N\N=C/C1CCC(CC1C)CCC=C(C)C)cccc2C |
| InChI: | InChI=1/C24H32N6/c1-15(2)7-5-9-18-11-12-19(17(4)13-18)14-25-29-24-27-23-22(28-30-24)20-10-6-8-16(3)21(20)26-23/h6-8,10,14,17-19H,5,9,11-13H2,1-4H3,(H2,26,27,29,30)/b25-14-/t17-,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=127.49 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.562 g/mol | logS: -8.5056 | SlogP: 6.01102 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0181355 | Sterimol/B1: 2.88997 | Sterimol/B2: 3.73565 | Sterimol/B3: 3.83151 | |||
| Sterimol/B4: 6.55119 | Sterimol/L: 24.3801 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.21 | Positive charged surface: 489.867 | Negative charged surface: 253.96 | Volume: 414.25 | |||
| Hydrophobic surface: 587.378 | Hydrophilic surface: 161.832 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.