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| SMILES: | O=C(N1CCn2c(ccc2)C1c1cc(ccc1)C)CN(C(=O)NCC)C1CC1 |
| InChI: | InChI=1/C22H28N4O2/c1-3-23-22(28)26(18-9-10-18)15-20(27)25-13-12-24-11-5-8-19(24)21(25)17-7-4-6-16(2)14-17/h4-8,11,14,18,21H,3,9-10,12-13,15H2,1-2H3,(H,23,28)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.7493 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.492 g/mol | logS: -3.09322 | SlogP: 3.28392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148878 | Sterimol/B1: 2.64696 | Sterimol/B2: 5.73886 | Sterimol/B3: 6.26794 | |||
| Sterimol/B4: 6.36662 | Sterimol/L: 15.7508 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.004 | Positive charged surface: 444.222 | Negative charged surface: 224.782 | Volume: 386.375 | |||
| Hydrophobic surface: 533.198 | Hydrophilic surface: 135.806 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.