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| SMILES: | O=C(NC12CC3CC(C1)CC(C2)C3)C1N(CCC1)C(=O)NCc1ccccc1 |
| InChI: | InChI=1/C23H31N3O2/c27-21(25-23-12-17-9-18(13-23)11-19(10-17)14-23)20-7-4-8-26(20)22(28)24-15-16-5-2-1-3-6-16/h1-3,5-6,17-20H,4,7-15H2,(H,24,28)(H,25,27)/t17-,18+,19-,20-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.8066 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.52 g/mol | logS: -4.81767 | SlogP: 3.712 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0737579 | Sterimol/B1: 3.01663 | Sterimol/B2: 3.49098 | Sterimol/B3: 4.27953 | |||
| Sterimol/B4: 7.58352 | Sterimol/L: 18.2571 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.027 | Positive charged surface: 492.291 | Negative charged surface: 172.736 | Volume: 384 | |||
| Hydrophobic surface: 610.25 | Hydrophilic surface: 54.777 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.