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| SMILES: | O=C(NC1CCCCC1)C([NH+](Cc1ccccc1)Cc1ccccc1)c1ccc(cc1)C |
| InChI: | InChI=1/C29H34N2O/c1-23-17-19-26(20-18-23)28(29(32)30-27-15-9-4-10-16-27)31(21-24-11-5-2-6-12-24)22-25-13-7-3-8-14-25/h2-3,5-8,11-14,17-20,27-28H,4,9-10,15-16,21-22H2,1H3,(H,30,32)/p+1/t28-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.9157 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.612 g/mol | logS: -6.88537 | SlogP: 5.39862 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157465 | Sterimol/B1: 2.03682 | Sterimol/B2: 4.11197 | Sterimol/B3: 4.42368 | |||
| Sterimol/B4: 12.9442 | Sterimol/L: 15.6478 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.932 | Positive charged surface: 512.953 | Negative charged surface: 222.979 | Volume: 464.75 | |||
| Hydrophobic surface: 709.319 | Hydrophilic surface: 26.613 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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