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| SMILES: | O=C(N)C(NC(=O)C([NH3+])CCCNC(=[NH2+])N)CC(=O)N |
| InChI: | InChI=1/C10H21N7O3/c11-5(2-1-3-16-10(14)15)9(20)17-6(8(13)19)4-7(12)18/h5-6H,1-4,11H2,(H2,12,18)(H2,13,19)(H,17,20)(H4,14,15,16)/p+2/t5-,6-/m0/s1 |
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Potential Energy Epot(MMFF94)=-50.2263 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.34 g/mol | logS: -0.56881 | SlogP: -6.114 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0598795 | Sterimol/B1: 3.44075 | Sterimol/B2: 3.54333 | Sterimol/B3: 3.74709 | |||
| Sterimol/B4: 6.36286 | Sterimol/L: 15.5446 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.478 | Positive charged surface: 431.555 | Negative charged surface: 112.923 | Volume: 269.625 | |||
| Hydrophobic surface: 137.284 | Hydrophilic surface: 407.194 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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