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| SMILES: | O=C(Nc1cc(ccc1)C)C(=O)NCC1N(CCC1)CC |
| InChI: | InChI=1/C16H23N3O2/c1-3-19-9-5-8-14(19)11-17-15(20)16(21)18-13-7-4-6-12(2)10-13/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=69.6539 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.379 g/mol | logS: -3.01094 | SlogP: 1.53402 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.04908 | Sterimol/B1: 2.17383 | Sterimol/B2: 3.78943 | Sterimol/B3: 4.047 | |||
| Sterimol/B4: 6.20162 | Sterimol/L: 18.2628 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.44 | Positive charged surface: 398.737 | Negative charged surface: 179.703 | Volume: 297.125 | |||
| Hydrophobic surface: 464.196 | Hydrophilic surface: 114.244 | |||||
| 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
