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| SMILES: | O=C(NC1CCCCC1)C([NH+](Cc1ccccc1)C)c1ccc(cc1)C |
| InChI: | InChI=1/C23H30N2O/c1-18-13-15-20(16-14-18)22(23(26)24-21-11-7-4-8-12-21)25(2)17-19-9-5-3-6-10-19/h3,5-6,9-10,13-16,21-22H,4,7-8,11-12,17H2,1-2H3,(H,24,26)/p+1/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.1853 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.514 g/mol | logS: -5.11747 | SlogP: 3.56182 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0937106 | Sterimol/B1: 2.10927 | Sterimol/B2: 3.92909 | Sterimol/B3: 4.23683 | |||
| Sterimol/B4: 10.5229 | Sterimol/L: 17.1538 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.005 | Positive charged surface: 479.15 | Negative charged surface: 199.855 | Volume: 387 | |||
| Hydrophobic surface: 631.042 | Hydrophilic surface: 47.963 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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