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| SMILES: | O1CCCC1CN(CC1=Cc2c(NC1=O)cc(cc2)C)C(=O)Nc1ccccc1 |
| InChI: | InChI=1/C23H25N3O3/c1-16-9-10-17-13-18(22(27)25-21(17)12-16)14-26(15-20-8-5-11-29-20)23(28)24-19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,24,28)(H,25,27)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.5227 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.471 g/mol | logS: -5.12538 | SlogP: 4.04362 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0836111 | Sterimol/B1: 3.01342 | Sterimol/B2: 4.94446 | Sterimol/B3: 6.09807 | |||
| Sterimol/B4: 7.16892 | Sterimol/L: 17.0316 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.233 | Positive charged surface: 448.988 | Negative charged surface: 232.245 | Volume: 383.875 | |||
| Hydrophobic surface: 598.926 | Hydrophilic surface: 82.307 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: no related molecules available.