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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(=O)[O-])C([NH3+])Cc1ccccc1 |
| InChI: | InChI=1/C15H23N5O3/c16-11(9-10-5-2-1-3-6-10)13(21)20-12(14(22)23)7-4-8-19-15(17)18/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)=-21.7817 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: 0.0655434 | Sterimol/B1: 3.04259 | Sterimol/B2: 3.26381 | Sterimol/B3: 4.44885 | |||
| Sterimol/B4: 7.70971 | Sterimol/L: 18.1564 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.179 | Positive charged surface: 423.486 | Negative charged surface: 184.692 | Volume: 316.625 | |||
| Hydrophobic surface: 301.262 | Hydrophilic surface: 306.917 | |||||
| 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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