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| SMILES: | O=C1N2C(C3CC(C2)C[NH+](C3)CC(O)Cn2c3CCCCc3c3c2cccc3)=CC=C1 |
| InChI: | InChI=1/C26H31N3O2/c30-20(17-28-24-8-3-1-6-21(24)22-7-2-4-9-25(22)28)16-27-13-18-12-19(15-27)23-10-5-11-26(31)29(23)14-18/h1,3,5-6,8,10-11,18-20,30H,2,4,7,9,12-17H2/p+1/t18-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.5449 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.561 g/mol | logS: -3.95343 | SlogP: 1.96424 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128887 | Sterimol/B1: 3.2077 | Sterimol/B2: 3.60889 | Sterimol/B3: 5.20405 | |||
| Sterimol/B4: 8.82071 | Sterimol/L: 15.0528 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.245 | Positive charged surface: 496.163 | Negative charged surface: 180.749 | Volume: 422.125 | |||
| Hydrophobic surface: 620.064 | Hydrophilic surface: 62.181 | |||||
| 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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