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| SMILES: | Oc1ccc(cc1)CC[NH2+]CC(=O)Nc1c2CCCc2nc2c1cccc2 |
| InChI: | InChI=1/C22H23N3O2/c26-16-10-8-15(9-11-16)12-13-23-14-21(27)25-22-17-4-1-2-6-19(17)24-20-7-3-5-18(20)22/h1-2,4,6,8-11,23,26H,3,5,7,12-14H2,(H,24,25,27)/p+1 |
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Potential Energy Epot(MMFF94)=90.5276 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.453 g/mol | logS: -3.95907 | SlogP: 2.17361 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0246042 | Sterimol/B1: 2.54449 | Sterimol/B2: 3.13207 | Sterimol/B3: 3.72562 | |||
| Sterimol/B4: 9.48589 | Sterimol/L: 20.2043 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.512 | Positive charged surface: 445.317 | Negative charged surface: 219.129 | Volume: 363.875 | |||
| Hydrophobic surface: 542.391 | Hydrophilic surface: 128.121 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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