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| SMILES: | O(C(=O)C)C1/C(/CC2C3C(CCC12C)C1(C(CC([NH+]2CCCC2)CC1)=CC3)C) =C\c1ccc(N(C)C)cc1 |
| InChI: | InChI=1/C34H48N2O2/c1-23(37)38-32-25(20-24-8-11-27(12-9-24)35(4)5)21-31-29-13-10-26-22-28(36-18-6-7-19-36)14-16-33(26,2)30(29)15-17-34(31,32)3/h8-12,20,28-32H,6-7,13-19,21-22H2,1-5H3/p+1/b25-20+/t28-,29+,30-,31-,32-,33-,34-/m0/s1 |
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Potential Energy Epot(MMFF94)=122.45 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 517.778 g/mol | logS: -6.55232 | SlogP: 5.6877 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.050027 | Sterimol/B1: 2.23474 | Sterimol/B2: 3.933 | Sterimol/B3: 3.97994 | |||
| Sterimol/B4: 12.486 | Sterimol/L: 21.8551 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 868.879 | Positive charged surface: 679.677 | Negative charged surface: 189.201 | Volume: 558 | |||
| Hydrophobic surface: 774.839 | Hydrophilic surface: 94.04 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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