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| SMILES: | O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)\C=C(\C(=O)NC1CC1)/C#N |
| InChI: | InChI=1/C22H24N4O3/c23-11-15(22(28)25-17-7-8-17)10-16-13-26(20-6-2-1-5-19(16)20)14-21(27)24-12-18-4-3-9-29-18/h1-2,5-6,10,13,17-18H,3-4,7-9,12,14H2,(H,24,27)(H,25,28)/b15-10+/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.3567 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.459 g/mol | logS: -4.02767 | SlogP: 2.38848 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0373358 | Sterimol/B1: 2.40919 | Sterimol/B2: 2.86169 | Sterimol/B3: 4.31163 | |||
| Sterimol/B4: 10.8606 | Sterimol/L: 19.097 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.938 | Positive charged surface: 457.371 | Negative charged surface: 250.502 | Volume: 383.25 | |||
| Hydrophobic surface: 520.804 | Hydrophilic surface: 192.134 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.