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| SMILES: | O=C(NCCCCCCCCCCNC(=O)C([NH3+])Cc1ccccc1)C([NH3+])Cc1ccccc1 |
| InChI: | InChI=1/C28H42N4O2/c29-25(21-23-15-9-7-10-16-23)27(33)31-19-13-5-3-1-2-4-6-14-20-32-28(34)26(30)22-24-17-11-8-12-18-24/h7-12,15-18,25-26H,1-6,13-14,19-22,29-30H2,(H,31,33)(H,32,34)/p+2/t25-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=64.8151 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.686 g/mol | logS: -5.79632 | SlogP: 2.04594 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0150341 | Sterimol/B1: 2.85424 | Sterimol/B2: 2.9188 | Sterimol/B3: 4.11351 | |||
| Sterimol/B4: 6.61708 | Sterimol/L: 31.5789 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 947.797 | Positive charged surface: 698.259 | Negative charged surface: 249.537 | Volume: 508.5 | |||
| Hydrophobic surface: 759.988 | Hydrophilic surface: 187.809 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| 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: 0 | ||||
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