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| SMILES: | O=C([O-])c1n(c2c(cccc2)c1C[NH2+]CC1[NH+](CCC1)CC)Cc1cc(ccc1C )C |
| InChI: | InChI=1/C26H33N3O2/c1-4-28-13-7-8-21(28)15-27-16-23-22-9-5-6-10-24(22)29(25(23)26(30)31)17-20-14-18(2)11-12-19(20)3/h5-6,9-12,14,21,27H,4,7-8,13,15-17H2,1-3H3,(H,30,31)/p+1/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.8599 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.577 g/mol | logS: -5.1365 | SlogP: 1.33334 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139448 | Sterimol/B1: 2.46256 | Sterimol/B2: 4.97776 | Sterimol/B3: 6.45858 | |||
| Sterimol/B4: 9.08894 | Sterimol/L: 15.6305 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.051 | Positive charged surface: 461.827 | Negative charged surface: 212.841 | Volume: 437.875 | |||
| Hydrophobic surface: 585.151 | Hydrophilic surface: 92.9 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| 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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