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| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C([NH3+])CCCC[NH3+])CCCC[NH3+] |
| InChI: | InChI=1/C22H33N5O2/c23-13-5-3-9-19(25)21(28)27-20(10-4-6-14-24)22(29)26-18-12-11-16-7-1-2-8-17(16)15-18/h1-2,7-8,11-12,15,19-20H,3-6,9-10,13-14,23-25H2,(H,26,29)(H,27,28)/p+3/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.3071 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.563 g/mol | logS: -3.84895 | SlogP: -0.302 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0532409 | Sterimol/B1: 3.13068 | Sterimol/B2: 3.41276 | Sterimol/B3: 3.424 | |||
| Sterimol/B4: 13.3663 | Sterimol/L: 18.644 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 790.73 | Positive charged surface: 607.671 | Negative charged surface: 171.507 | Volume: 425 | |||
| Hydrophobic surface: 505.462 | Hydrophilic surface: 285.268 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 3 | |||
| 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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