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| SMILES: | O1CCCC1CNC(=O)c1cc(NC(=O)CCC)ccc1N1CCc2c(C1)cccc2 |
| InChI: | InChI=1/C25H31N3O3/c1-2-6-24(29)27-20-10-11-23(28-13-12-18-7-3-4-8-19(18)17-28)22(15-20)25(30)26-16-21-9-5-14-31-21/h3-4,7-8,10-11,15,21H,2,5-6,9,12-14,16-17H2,1H3,(H,26,30)(H,27,29)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=157.004 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.541 g/mol | logS: -5.03165 | SlogP: 4.16307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0747247 | Sterimol/B1: 3.05051 | Sterimol/B2: 3.95941 | Sterimol/B3: 4.49665 | |||
| Sterimol/B4: 10.7371 | Sterimol/L: 19.2566 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.136 | Positive charged surface: 551.904 | Negative charged surface: 203.232 | Volume: 423.25 | |||
| Hydrophobic surface: 650.657 | Hydrophilic surface: 104.479 | |||||
| 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: 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.