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| SMILES: | O=C(C)c1cc(NC(=O)N2CC(CCC2)c2[nH]c3cc(C)c(cc3n2)C)ccc1 |
| InChI: | InChI=1/C23H26N4O2/c1-14-10-20-21(11-15(14)2)26-22(25-20)18-7-5-9-27(13-18)23(29)24-19-8-4-6-17(12-19)16(3)28/h4,6,8,10-12,18H,5,7,9,13H2,1-3H3,(H,24,29)(H,25,26)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=82.5723 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.487 g/mol | logS: -5.09014 | SlogP: 4.79384 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0409192 | Sterimol/B1: 2.54208 | Sterimol/B2: 3.36118 | Sterimol/B3: 5.23017 | |||
| Sterimol/B4: 7.20466 | Sterimol/L: 22.0333 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.946 | Positive charged surface: 433.03 | Negative charged surface: 253.916 | Volume: 382.625 | |||
| Hydrophobic surface: 576.779 | Hydrophilic surface: 110.167 | |||||
| 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.