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| SMILES: | O=C(C(=O)NCCCn1ccnc1)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2 |
| InChI: | InChI=1/C23H27N5O3/c29-21(27-12-4-1-5-13-27)16-28-15-19(18-7-2-3-8-20(18)28)22(30)23(31)25-9-6-11-26-14-10-24-17-26/h2-3,7-8,10,14-15,17H,1,4-6,9,11-13,16H2,(H,25,31) |
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Potential Energy Epot(MMFF94)=73.6702 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.501 g/mol | logS: -3.36134 | SlogP: 2.7723 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0355881 | Sterimol/B1: 2.51971 | Sterimol/B2: 3.40785 | Sterimol/B3: 3.94897 | |||
| Sterimol/B4: 11.2228 | Sterimol/L: 21.3518 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.449 | Positive charged surface: 526.341 | Negative charged surface: 209.264 | Volume: 406.25 | |||
| Hydrophobic surface: 600.59 | Hydrophilic surface: 140.859 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: no related molecules available.