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| SMILES: | O(C)c1ccc(cc1)C(N(Cc1ccccc1)c1ccccc1)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C28H32N2O2/c1-32-26-19-17-23(18-20-26)27(28(31)29-24-13-7-3-8-14-24)30(25-15-9-4-10-16-25)21-22-11-5-2-6-12-22/h2,4-6,9-12,15-20,24,27H,3,7-8,13-14,21H2,1H3,(H,29,31)/t27-/m0/s1 |
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Potential Energy Epot(MMFF94)=169.687 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.576 g/mol | logS: -6.54218 | SlogP: 6.2539 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.242565 | Sterimol/B1: 2.39877 | Sterimol/B2: 4.83874 | Sterimol/B3: 5.95972 | |||
| Sterimol/B4: 10.6887 | Sterimol/L: 15.6477 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.943 | Positive charged surface: 481.731 | Negative charged surface: 222.212 | Volume: 439.25 | |||
| Hydrophobic surface: 667.172 | Hydrophilic surface: 36.771 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.