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| SMILES: | O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCO)=CC=3)C(N)CCc2cc1OC |
| InChI: | InChI=1/C21H26N2O5/c1-26-18-10-12-4-6-15(22)14-11-17(25)16(23-8-9-24)7-5-13(14)19(12)21(28-3)20(18)27-2/h5,7,10-11,15,24H,4,6,8-9,22H2,1-3H3,(H,23,25)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=181.828 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.448 g/mol | logS: -3.23336 | SlogP: 1.34417 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.104147 | Sterimol/B1: 2.58336 | Sterimol/B2: 5.4448 | Sterimol/B3: 5.68982 | |||
| Sterimol/B4: 6.12186 | Sterimol/L: 18.089 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.519 | Positive charged surface: 526.495 | Negative charged surface: 114.024 | Volume: 366.625 | |||
| Hydrophobic surface: 468.509 | Hydrophilic surface: 172.01 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.