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| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C[NH3+])CCCNC(=[NH2+])N |
| InChI: | InChI=1/C18H24N6O2/c19-11-16(25)24-15(6-3-9-22-18(20)21)17(26)23-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,15H,3,6,9,11,19H2,(H,23,26)(H,24,25)(H4,20,21,22)/p+2/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=-1.9793 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.446 g/mol | logS: -4.00408 | SlogP: -2.0514 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0435082 | Sterimol/B1: 2.72124 | Sterimol/B2: 3.92383 | Sterimol/B3: 4.51743 | |||
| Sterimol/B4: 8.61316 | Sterimol/L: 19.0416 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.07 | Positive charged surface: 494.681 | Negative charged surface: 178.049 | Volume: 353.5 | |||
| Hydrophobic surface: 386.93 | Hydrophilic surface: 297.14 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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