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| SMILES: | Oc1cc2C34C(C([NH+](CC3)CC(=O)c3ccccc3)Cc2cc1)CCCC4 |
| InChI: | InChI=1/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2/p+1/t20-,22+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=86.097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.493 g/mol | logS: -5.28691 | SlogP: 2.91637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123323 | Sterimol/B1: 4.02236 | Sterimol/B2: 4.15867 | Sterimol/B3: 5.39644 | |||
| Sterimol/B4: 5.56809 | Sterimol/L: 16.4335 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.399 | Positive charged surface: 415.159 | Negative charged surface: 192.24 | Volume: 374 | |||
| Hydrophobic surface: 526.23 | Hydrophilic surface: 81.169 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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