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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+/m1/s1 |
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Potential Energy Epot(MMFF94)=-10.8422 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: 0.0868919 | Sterimol/B1: 2.36676 | Sterimol/B2: 3.49096 | Sterimol/B3: 4.28491 | |||
| Sterimol/B4: 9.61141 | Sterimol/L: 16.2752 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 605.25 | Positive charged surface: 415.781 | Negative charged surface: 189.469 | Volume: 317.25 | |||
| Hydrophobic surface: 285.119 | Hydrophilic surface: 320.131 | |||||
| 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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