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| SMILES: | Oc1ccc(cc1)C1C2C(N=C(C)C1C(=O)Nc1ncccc1)=CC(CC2=O)C |
| InChI: | InChI=1/C23H23N3O3/c1-13-11-17-22(18(28)12-13)21(15-6-8-16(27)9-7-15)20(14(2)25-17)23(29)26-19-5-3-4-10-24-19/h3-11,13,20-22,27H,12H2,1-2H3,(H,24,26,29)/t13-,20+,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=115.363 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.455 g/mol | logS: -3.40797 | SlogP: 3.7092 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.160752 | Sterimol/B1: 4.00556 | Sterimol/B2: 5.47116 | Sterimol/B3: 5.6211 | |||
| Sterimol/B4: 5.6852 | Sterimol/L: 16.4889 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.155 | Positive charged surface: 410.786 | Negative charged surface: 206.368 | Volume: 366.375 | |||
| Hydrophobic surface: 446.586 | Hydrophilic surface: 170.569 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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