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| SMILES: | ClCCNC(=O)N(CCCC(NC(=O)C)C(=O)NCc1ccccc1)CCC |
| InChI: | InChI=1/C20H31ClN4O3/c1-3-13-25(20(28)22-12-11-21)14-7-10-18(24-16(2)26)19(27)23-15-17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-15H2,1-2H3,(H,22,28)(H,23,27)(H,24,26)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=42.1859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.946 g/mol | logS: -3.31654 | SlogP: 2.5145 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0438075 | Sterimol/B1: 2.2787 | Sterimol/B2: 3.32421 | Sterimol/B3: 3.82389 | |||
| Sterimol/B4: 11.5226 | Sterimol/L: 20.3696 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.774 | Positive charged surface: 487.976 | Negative charged surface: 273.798 | Volume: 407.875 | |||
| Hydrophobic surface: 562.55 | Hydrophilic surface: 199.224 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.