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| SMILES: | O=C(Nc1ccc(cc1)Cc1ccncc1)C1C2CC(CC2)C1C(=O)[O-] |
| InChI: | InChI=1/C21H22N2O3/c24-20(18-15-3-4-16(12-15)19(18)21(25)26)23-17-5-1-13(2-6-17)11-14-7-9-22-10-8-14/h1-2,5-10,15-16,18-19H,3-4,11-12H2,(H,23,24)(H,25,26)/p-1/t15-,16+,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=56.609 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.41 g/mol | logS: -4.21046 | SlogP: 2.02307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0622791 | Sterimol/B1: 2.8693 | Sterimol/B2: 3.89409 | Sterimol/B3: 4.7362 | |||
| Sterimol/B4: 4.8521 | Sterimol/L: 17.6492 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.042 | Positive charged surface: 394.985 | Negative charged surface: 200.057 | Volume: 336.5 | |||
| Hydrophobic surface: 487.805 | Hydrophilic surface: 107.237 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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