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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=8.73723 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: 0.111782 | Sterimol/B1: 3.86775 | Sterimol/B2: 4.04173 | Sterimol/B3: 5.54545 | |||
| Sterimol/B4: 8.06271 | Sterimol/L: 17.4534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.691 | Positive charged surface: 517.968 | Negative charged surface: 218.723 | Volume: 406 | |||
| Hydrophobic surface: 409.598 | Hydrophilic surface: 327.093 | |||||
| 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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