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| SMILES: | O(C(=O)C1C23Nc4c(C25C2[NH+](CC5)CCCC2(C1)CC3)cccc4)C |
| InChI: | InChI=1/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/p+1/t15-,18-,19+,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=109.947 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.459 g/mol | logS: -2.90935 | SlogP: 1.5128 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.372671 | Sterimol/B1: 2.35044 | Sterimol/B2: 3.72129 | Sterimol/B3: 5.62382 | |||
| Sterimol/B4: 10.1128 | Sterimol/L: 12.9487 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.706 | Positive charged surface: 420.566 | Negative charged surface: 111.14 | Volume: 336.875 | |||
| Hydrophobic surface: 472.324 | Hydrophilic surface: 59.382 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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