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| SMILES: | O=C(NC1CCCCC1)C(N(Cc1ccccc1)c1ccccc1)c1ccc(cc1)C |
| InChI: | InChI=1/C28H32N2O/c1-22-17-19-24(20-18-22)27(28(31)29-25-13-7-3-8-14-25)30(26-15-9-4-10-16-26)21-23-11-5-2-6-12-23/h2,4-6,9-12,15-20,25,27H,3,7-8,13-14,21H2,1H3,(H,29,31)/t27-/m0/s1 |
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Potential Energy Epot(MMFF94)=182.807 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.577 g/mol | logS: -6.96572 | SlogP: 6.55372 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.301283 | Sterimol/B1: 1.969 | Sterimol/B2: 3.35107 | Sterimol/B3: 7.1417 | |||
| Sterimol/B4: 8.96826 | Sterimol/L: 16.5996 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.766 | Positive charged surface: 434.344 | Negative charged surface: 235.422 | Volume: 429.75 | |||
| Hydrophobic surface: 643.385 | Hydrophilic surface: 26.381 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.