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| SMILES: | O(CC)c1ccccc1C(=O)NC1CC2[NH+](C(C1)CCC2)Cc1ccccc1 |
| InChI: | InChI=1/C24H30N2O2/c1-2-28-23-14-7-6-13-22(23)24(27)25-19-15-20-11-8-12-21(16-19)26(20)17-18-9-4-3-5-10-18/h3-7,9-10,13-14,19-21H,2,8,11-12,15-17H2,1H3,(H,25,27)/p+1/t19-,20-,21+ |
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Potential Energy Epot(MMFF94)=68.4361 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.524 g/mol | logS: -4.85653 | SlogP: 3.2501 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0834238 | Sterimol/B1: 2.83559 | Sterimol/B2: 3.47278 | Sterimol/B3: 4.95986 | |||
| Sterimol/B4: 8.4264 | Sterimol/L: 17.4428 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.654 | Positive charged surface: 464.333 | Negative charged surface: 217.321 | Volume: 399.125 | |||
| Hydrophobic surface: 615.345 | Hydrophilic surface: 66.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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