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| SMILES: | O1CCCC1C(=O)Nc1ccc(cc1)C(=O)N1CC(N(CC1)c1cc(ccc1)C)C |
| InChI: | InChI=1/C24H29N3O3/c1-17-5-3-6-21(15-17)27-13-12-26(16-18(27)2)24(29)19-8-10-20(11-9-19)25-23(28)22-7-4-14-30-22/h3,5-6,8-11,15,18,22H,4,7,12-14,16H2,1-2H3,(H,25,28)/t18-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=196.03 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.514 g/mol | logS: -4.99385 | SlogP: 3.46342 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0461022 | Sterimol/B1: 2.46696 | Sterimol/B2: 2.68235 | Sterimol/B3: 5.569 | |||
| Sterimol/B4: 7.61772 | Sterimol/L: 21.8112 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.402 | Positive charged surface: 490.794 | Negative charged surface: 221.607 | Volume: 403.75 | |||
| Hydrophobic surface: 602.505 | Hydrophilic surface: 109.897 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.