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| SMILES: | O=C1N=C(Nc2c1cccc2)CN(C(=O)Nc1ccc(cc1)C)C1CCCCC1 |
| InChI: | InChI=1/C23H26N4O2/c1-16-11-13-17(14-12-16)24-23(29)27(18-7-3-2-4-8-18)15-21-25-20-10-6-5-9-19(20)22(28)26-21/h5-6,9-14,18H,2-4,7-8,15H2,1H3,(H,24,29)(H,25,26,28) |
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Potential Energy Epot(MMFF94)=88.9662 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.487 g/mol | logS: -5.86817 | SlogP: 4.82602 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.151749 | Sterimol/B1: 2.4137 | Sterimol/B2: 3.60632 | Sterimol/B3: 4.58599 | |||
| Sterimol/B4: 11.2289 | Sterimol/L: 16.1167 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.529 | Positive charged surface: 431.511 | Negative charged surface: 237.018 | Volume: 383.875 | |||
| Hydrophobic surface: 584.768 | Hydrophilic surface: 83.761 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.