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| SMILES: | O=C(C)c1cc(NC(=O)N2CC(CCC2)c2[nH]c3c(n2)cc(cc3)C)ccc1 |
| InChI: | InChI=1/C22H24N4O2/c1-14-8-9-19-20(11-14)25-21(24-19)17-6-4-10-26(13-17)22(28)23-18-7-3-5-16(12-18)15(2)27/h3,5,7-9,11-12,17H,4,6,10,13H2,1-2H3,(H,23,28)(H,24,25)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=72.0219 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.46 g/mol | logS: -4.61622 | SlogP: 4.48542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0412347 | Sterimol/B1: 2.62505 | Sterimol/B2: 3.38033 | Sterimol/B3: 5.20005 | |||
| Sterimol/B4: 6.92927 | Sterimol/L: 22.0216 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.585 | Positive charged surface: 422.755 | Negative charged surface: 250.83 | Volume: 366.75 | |||
| Hydrophobic surface: 561.207 | Hydrophilic surface: 112.378 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.