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| SMILES: | Fc1ccccc1CNC(=O)C1CCCN(C1)C=1n2ncnc2N=C(C=1)CCC |
| InChI: | InChI=1/C21H25FN6O/c1-2-6-17-11-19(28-21(26-17)24-14-25-28)27-10-5-8-16(13-27)20(29)23-12-15-7-3-4-9-18(15)22/h3-4,7,9,11,14,16H,2,5-6,8,10,12-13H2,1H3,(H,23,29)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=105.251 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.47 g/mol | logS: -4.87749 | SlogP: 3.3966 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0571617 | Sterimol/B1: 2.93171 | Sterimol/B2: 4.13631 | Sterimol/B3: 5.28756 | |||
| Sterimol/B4: 6.99021 | Sterimol/L: 20.841 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.427 | Positive charged surface: 480.376 | Negative charged surface: 207.052 | Volume: 378.25 | |||
| Hydrophobic surface: 518.164 | Hydrophilic surface: 169.263 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.