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| SMILES: | OC1/C(/CC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)=C/c1cccnc1 |
| InChI: | InChI=1/C25H33NO2/c1-24-9-7-19(27)14-18(24)5-6-20-21(24)8-10-25(2)22(20)13-17(23(25)28)12-16-4-3-11-26-15-16/h3-5,11-12,15,19-23,27-28H,6-10,13-14H2,1-2H3/b17-12-/t19-,20+,21-,22-,23-,24-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=158.757 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.544 g/mol | logS: -4.12028 | SlogP: 4.7595 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0618155 | Sterimol/B1: 2.30736 | Sterimol/B2: 3.34934 | Sterimol/B3: 4.83916 | |||
| Sterimol/B4: 5.47136 | Sterimol/L: 19.1677 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.967 | Positive charged surface: 439.748 | Negative charged surface: 169.219 | Volume: 386.25 | |||
| Hydrophobic surface: 480.246 | Hydrophilic surface: 128.721 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.