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| SMILES: | O=C/1N(C(=O)c2c(cccc2)\C\1=C\NCC1N(CCC1)CC)c1cc(ccc1)C |
| InChI: | InChI=1/C24H27N3O2/c1-3-26-13-7-10-19(26)15-25-16-22-20-11-4-5-12-21(20)23(28)27(24(22)29)18-9-6-8-17(2)14-18/h4-6,8-9,11-12,14,16,19,25H,3,7,10,13,15H2,1-2H3/b22-16-/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=118.651 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.499 g/mol | logS: -5.05909 | SlogP: 3.59682 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0808698 | Sterimol/B1: 3.58981 | Sterimol/B2: 5.18448 | Sterimol/B3: 6.4299 | |||
| Sterimol/B4: 7.48073 | Sterimol/L: 16.8167 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.325 | Positive charged surface: 452.949 | Negative charged surface: 242.376 | Volume: 392.25 | |||
| Hydrophobic surface: 620.622 | Hydrophilic surface: 74.703 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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
