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| SMILES: | o1c2c(nc1NC=1NCN(CN=1)C1CCCCC1C)cccc2 |
| InChI: | InChI=1/C17H23N5O/c1-12-6-2-4-8-14(12)22-10-18-16(19-11-22)21-17-20-13-7-3-5-9-15(13)23-17/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3,(H2,18,19,20,21)/t12-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=-6.2289 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.405 g/mol | logS: -3.88535 | SlogP: 2.9946 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0637218 | Sterimol/B1: 2.13289 | Sterimol/B2: 3.30373 | Sterimol/B3: 5.14344 | |||
| Sterimol/B4: 5.79298 | Sterimol/L: 17.9926 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.03 | Positive charged surface: 416.667 | Negative charged surface: 154.362 | Volume: 308.375 | |||
| Hydrophobic surface: 427.804 | Hydrophilic surface: 143.226 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.