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| SMILES: | OC(=O)c1n(c2c(cccc2)c1CNC1CCC(CC1)C)Cc1ccc(cc1)C=C |
| InChI: | InChI=1/C26H30N2O2/c1-3-19-10-12-20(13-11-19)17-28-24-7-5-4-6-22(24)23(25(28)26(29)30)16-27-21-14-8-18(2)9-15-21/h3-7,10-13,18,21,27H,1,8-9,14-17H2,2H3,(H,29,30)/t18-,21- |
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Potential Energy Epot(MMFF94)=72.8818 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.538 g/mol | logS: -6.28256 | SlogP: 6.2319 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0570681 | Sterimol/B1: 3.46182 | Sterimol/B2: 3.65357 | Sterimol/B3: 4.66279 | |||
| Sterimol/B4: 7.89231 | Sterimol/L: 20.3445 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.717 | Positive charged surface: 443.816 | Negative charged surface: 244.653 | Volume: 417 | |||
| Hydrophobic surface: 549.676 | Hydrophilic surface: 145.041 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.