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| SMILES: | Oc1ccc(cc1)CCNCC(=O)Nc1c2CCCc2nc2c1cccc2 |
| InChI: | InChI=1/C22H23N3O2/c26-16-10-8-15(9-11-16)12-13-23-14-21(27)25-22-17-4-1-2-6-19(17)24-20-7-3-5-18(20)22/h1-2,4,6,8-11,23,26H,3,5,7,12-14H2,(H,24,25,27) |
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Potential Energy Epot(MMFF94)=116.042 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.445 g/mol | logS: -3.98346 | SlogP: 3.19981 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0257052 | Sterimol/B1: 2.46464 | Sterimol/B2: 3.0111 | Sterimol/B3: 3.45522 | |||
| Sterimol/B4: 9.5207 | Sterimol/L: 19.6243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.741 | Positive charged surface: 435.231 | Negative charged surface: 224.869 | Volume: 358.125 | |||
| Hydrophobic surface: 535.78 | Hydrophilic surface: 127.961 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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