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| SMILES: | O=C(NC(C)(C)c1cc(ccc1)C(C)=C)NC(C)C1C2CC(C1)CC2 |
| InChI: | InChI=1/C22H32N2O/c1-14(2)17-7-6-8-19(13-17)22(4,5)24-21(25)23-15(3)20-12-16-9-10-18(20)11-16/h6-8,13,15-16,18,20H,1,9-12H2,2-5H3,(H2,23,24,25)/t15-,16+,18-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=75.4556 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.511 g/mol | logS: -6.3685 | SlogP: 5.3902 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0809975 | Sterimol/B1: 2.39367 | Sterimol/B2: 3.40606 | Sterimol/B3: 5.76444 | |||
| Sterimol/B4: 7.5089 | Sterimol/L: 16.7147 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.336 | Positive charged surface: 444.87 | Negative charged surface: 209.467 | Volume: 370.5 | |||
| Hydrophobic surface: 538.22 | Hydrophilic surface: 116.116 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.