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| SMILES: | O=C(NCCc1ccccc1)c1cc(NC(=O)C2CC2)ccc1N1CCCC1 |
| InChI: | InChI=1/C23H27N3O2/c27-22(18-8-9-18)25-19-10-11-21(26-14-4-5-15-26)20(16-19)23(28)24-13-12-17-6-2-1-3-7-17/h1-3,6-7,10-11,16,18H,4-5,8-9,12-15H2,(H,24,28)(H,25,27) |
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Potential Energy Epot(MMFF94)=157.956 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.488 g/mol | logS: -4.35112 | SlogP: 3.60777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0596876 | Sterimol/B1: 3.58032 | Sterimol/B2: 3.83161 | Sterimol/B3: 5.88 | |||
| Sterimol/B4: 8.76747 | Sterimol/L: 18.9645 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.795 | Positive charged surface: 478.027 | Negative charged surface: 227.768 | Volume: 384.25 | |||
| Hydrophobic surface: 575.386 | Hydrophilic surface: 130.409 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.