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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)[O-])C([NH3+])CCCNC(=[NH2+])N |
| InChI: | InChI=1/C15H23N5O3/c16-11(7-4-8-19-15(17)18)13(21)20-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/p+1/t11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=-18.2895 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.389 g/mol | logS: -2.21543 | SlogP: -4.48213 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0555904 | Sterimol/B1: 2.49769 | Sterimol/B2: 3.54577 | Sterimol/B3: 3.79243 | |||
| Sterimol/B4: 8.45528 | Sterimol/L: 17.166 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.647 | Positive charged surface: 427.265 | Negative charged surface: 171.382 | Volume: 315 | |||
| Hydrophobic surface: 295.971 | Hydrophilic surface: 302.676 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 4 | |||
| 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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