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| SMILES: | OC(O)C(NC(=O)C1N(CCC1)C(=O)C([NH3+])Cc1ccccc1)CCCNC(=[NH2+]) N |
| InChI: | InChI=1/C20H32N6O4/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/h1-3,6-7,14-16,19,29-30H,4-5,8-12,21H2,(H,25,27)(H4,22,23,24)/p+2/t14-,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=-11.4919 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.53 g/mol | logS: -2.05375 | SlogP: -3.93033 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0835063 | Sterimol/B1: 3.53237 | Sterimol/B2: 5.17635 | Sterimol/B3: 5.2508 | |||
| Sterimol/B4: 7.15592 | Sterimol/L: 19.0001 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.999 | Positive charged surface: 554.918 | Negative charged surface: 194.081 | Volume: 416.5 | |||
| Hydrophobic surface: 431.031 | Hydrophilic surface: 317.968 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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