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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(=O)[O-])C1N(CCC1)C(=O)C([NH3+])Cc1c cccc1 |
| InChI: | InChI=1/C20H30N6O4/c21-14(12-13-6-2-1-3-7-13)18(28)26-11-5-9-16(26)17(27)25-15(19(29)30)8-4-10-24-20(22)23/h1-3,6-7,14-16H,4-5,8-12,21H2,(H,25,27)(H,29,30)(H4,22,23,24)/p+1/t14-,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=2.79092 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.506 g/mol | logS: -2.83439 | SlogP: -4.49113 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128459 | Sterimol/B1: 3.47693 | Sterimol/B2: 4.87666 | Sterimol/B3: 5.30216 | |||
| Sterimol/B4: 8.79115 | Sterimol/L: 17.4216 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.998 | Positive charged surface: 520.996 | Negative charged surface: 215.002 | Volume: 403.25 | |||
| Hydrophobic surface: 427.915 | Hydrophilic surface: 308.083 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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