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| SMILES: | O=C(NC(=O)NC1CCCCC1)CNC(c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C22H27N3O2/c26-20(25-22(27)24-19-14-8-3-9-15-19)16-23-21(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,19,21,23H,3,8-9,14-16H2,(H2,24,25,26,27) |
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Potential Energy Epot(MMFF94)=67.342 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.477 g/mol | logS: -4.76552 | SlogP: 3.6196 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0510377 | Sterimol/B1: 2.44366 | Sterimol/B2: 3.40111 | Sterimol/B3: 4.45619 | |||
| Sterimol/B4: 9.07289 | Sterimol/L: 18.7735 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.885 | Positive charged surface: 446.031 | Negative charged surface: 238.854 | Volume: 370.5 | |||
| Hydrophobic surface: 580.381 | Hydrophilic surface: 104.504 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.