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| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C([NH3+])C)CCCNC(=[NH2+])N |
| InChI: | InChI=1/C19H26N6O2/c1-12(20)17(26)25-16(7-4-10-23-19(21)22)18(27)24-15-9-8-13-5-2-3-6-14(13)11-15/h2-3,5-6,8-9,11-12,16H,4,7,10,20H2,1H3,(H,24,27)(H,25,26)(H4,21,22,23)/p+2/t12-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=0.0960538 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.473 g/mol | logS: -4.33129 | SlogP: -1.6629 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0480585 | Sterimol/B1: 2.93305 | Sterimol/B2: 2.98363 | Sterimol/B3: 3.79754 | |||
| Sterimol/B4: 9.84357 | Sterimol/L: 19.5141 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.168 | Positive charged surface: 494.486 | Negative charged surface: 189.965 | Volume: 374.75 | |||
| Hydrophobic surface: 400.748 | Hydrophilic surface: 293.42 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 2 | ||||||
| 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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