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| SMILES: | O=C(N1C2C(c3cc(ccc13)C)C[NH+](CC2)C)C1CCC(CC1)C(C)(C)C |
| InChI: | InChI=1/C24H36N2O/c1-16-6-11-21-19(14-16)20-15-25(5)13-12-22(20)26(21)23(27)17-7-9-18(10-8-17)24(2,3)4/h6,11,14,17-18,20,22H,7-10,12-13,15H2,1-5H3/p+1/t17-,18+,20-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=89.8336 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.573 g/mol | logS: -6.15284 | SlogP: 3.56472 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121232 | Sterimol/B1: 2.46004 | Sterimol/B2: 3.26677 | Sterimol/B3: 5.63959 | |||
| Sterimol/B4: 10.4181 | Sterimol/L: 15.509 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.259 | Positive charged surface: 506.71 | Negative charged surface: 142.549 | Volume: 405.25 | |||
| Hydrophobic surface: 543.477 | Hydrophilic surface: 105.782 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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