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| SMILES: | O1CCCC1CNC(=O)c1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1N1CCc2c(C1)ccc c2 |
| InChI: | InChI=1/C32H31N3O3/c36-31(33-20-26-11-6-18-38-26)29-19-25(34-32(37)28-13-5-10-23-8-3-4-12-27(23)28)14-15-30(29)35-17-16-22-7-1-2-9-24(22)21-35/h1-5,7-10,12-15,19,26H,6,11,16-18,20-21H2,(H,33,36)(H,34,37)/t26-/m1/s1 |
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Potential Energy Epot(MMFF94)=216.202 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 505.618 g/mol | logS: -7.95308 | SlogP: 5.82997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0884748 | Sterimol/B1: 2.60649 | Sterimol/B2: 5.34783 | Sterimol/B3: 6.04064 | |||
| Sterimol/B4: 9.1931 | Sterimol/L: 20.8686 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 841.11 | Positive charged surface: 542.619 | Negative charged surface: 287.352 | Volume: 492.875 | |||
| Hydrophobic surface: 773.965 | Hydrophilic surface: 67.145 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.